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Olen nõus

Mati Karelson

https://etis.ee/CV/Mati_Karelson/est
27.12.1948
737 5255
502 1519
mati.karelson@ut.ee

Teenistuskäik

Töökohad ja ametid
22.11.2005–...   
Tartu Ülikool, Molekulaartehnoloogia korraline professor (1,00)
01.09.2004–31.10.2005   
Tartu Ülikool, Füüsika-keemiateaduskond, Keemilise füüsika instituut, erakorraline vanemteadur (0,20)
01.01.2004–31.12.2014   
Tallinna Tehnikaülikool, Matemaatika-loodusteaduskond, Keemiainstituut, Molekulaartehnoloogia õppetool; Professor (0.20)
01.01.1999–31.12.2002   
Tartu Ülikooli Tehnoloogiakeskuse direktor
01.01.1996–31.12.2014   
Florida Ülikool, adjunktprofeessor
01.01.1992–31.12.2004   
Tartu Ülikooli teoreetilise keemia korraline professor
01.01.1988–31.12.1992   
Tartu Ülikooli keemilise kineetika ja katalüüsi labor, juhataja
01.01.1985–31.12.1988   
TRÜ keemilise kineetika ja katalüüsi labor, sektorijuhataja
01.01.1975–31.12.1985   
TRÜ keemilise kineetika ja katalüüsi labor, vanemteadur
01.01.1972–31.12.1975   
TRÜ orgaanilise keemia kateeder, nooremteadur, vanemteadur
 
 
Haridustee
1967–1972   
Tartu Ülikool
 
 
Teadusorganisatsiooniline ja -administratiivne tegevus
2007−...   
Eesti Teaduste Akadeemia, akadeemik
2006−...   
Liige, International Academy of Mathematical Chemistry
1999−...   
Liige American Chemical Society
1990−...   
Liige, International Society of Quantum Biology and Pharmacology
2007−2012   
Vabariigi Presoendi Mõttekoda
2005−2014   
Eesti Vabariigi peaministri teadus- arendusnõunik

Kvalifikatsioon

Teaduskraadid
Mati Karelson, doktorikraad, 1975, (juh) Viktor Palm, Proverka primenimosti elektrostaticheskih modelei v organicheskoi himii, Tartu Ülikool.
 
 
Teaduspreemiad ja tunnustused
2014, Mati Karelson, Eesti TA Ostwaldi medal
2008, Mati Karelson, Tartu aukodanik
2006, Mati Karelson, Eesti Vabariigi Valgetähe III klass
2002, Mati Karelson, Tartu medal
2001, Mati Karelson, Riigi teaduspreemia
1996, Mati Karelson, Auliige, Florida Center of Heterocyclic Compounds
 
 
Teadustöö põhisuunad
ETIS KLASSIFIKAATOR: 4. Loodusteadused ja tehnika; 4.11. Keemia ja keemiatehnika; TÄPSUSTUS: teoreetiline keemia ja molekulaartehnoloogia
ETIS KLASSIFIKAATOR: 4. Loodusteadused ja tehnika; 4.11. Keemia ja keemiatehnika

Jooksvad projektid

Lõppenud projektid

Juhendamisel väitekirjad

Juhendatud väitekirjad

Publikatsioonid

Klass
Aasta
Publikatsioon
 
1.1.
2019
Selberg, Simona; Blokhina, Dania; Aatonen, Maria; Koivisto, Pertti; Siltanen, Antti; Mervaala, Eero; Kankuri, Esko; Karelson, Mati (2019). Discovery of Small Molecules that Activate RNA Methylation through Cooperative Binding to the METTL3-14-WTAP Complex Active Site. Cell Reports, 26 (13), 3762−3777.10.1016/j.celrep.2019.02.100.
1.1.
2018
Ivanova, L.; Tammiku-Taul, J.; Sidorova, Y.; Saarma, M.; Karelson,M. (2018). Small-Molecule Ligands as Potential GDNF Family Receptor Agonists. ACS Omega, 3 (1), 1022−1030.10.1021/acsomega.7b01932.
1.1.
2018
Ivanova, Larisa; Tammiku-Taul, Jaana; García-Sosa, Alfonso T.; Sidorova, Yulia; Saarma, Mart; Karelson, Mati (2018). Molecular Dynamics Simulations of the Interactions between Glial Cell Line-Derived Neurotrophic Factor Family Receptor GFRα1 and Small-Molecule Ligands. ACS Omega, 3 (9), 11407−11414. DOI: 10.1021/acsomega.8b01524.
1.1.
2018
Ivanova, Larisa; Karelson, Mati; Dobchev, Dimitar; (2018). Identification of Natural Compounds against Neurodegenerative Diseases Using In Silico Techniques. Molecules, 23 (8), 1847.10.3390/molecules23081847.
1.1.
2017
Sidorova, Y.A.; Bespalov, M.M., Wong, A.W.; Kambur, O.; Jokinen, V.; Lilius, T.O.; Suleymanova, I.; Karelson, G.; Rauhala, P.V.; Karelson, M., Osborne, P.B.; Keast, J.R.; Kalso, E.A.; Saarma M. (2017). A novel small molecule GDNF receptor RET agonist, BT13, promotes neurite growth from sensory neurons in vitro and attenuates experimental neuropathy in the rat. Frontiers in Pharmacology, 8 (365), 1−18.10.3389/fphar.2017.00365.
1.1.
2017
Dowaidar, Moataz; Regberg, Jakob; Dobchev, Dimitar A.; Lehto, Tonis; Hallbrink, Mattias; Karelson, Mati; Langel, Ülo (2017). Refinement of a Quantitative Structure-Activity Relationship Model for Prediction of Cell-Penetrating Peptide Based Transfection Systems. International Journal of Peptide Research and Therapeutics, 23 (1), 91−100.10.1007/s10989-016-9542-8.
1.1.
2016
Dobchev, Dimitar; Karelson, Mati (2016). Have artificial neural networks met expectations in drug discovery as implemented in QSAR framework? Expert Opinion on Drug Discovery, 11 (7), 627−639.10.1080/17460441.2016.1186876.
1.1.
2016
Pillai, G.G.; Mederos, L.; Panda, C.S.; Gronski, A.; Burk, P.; Hall, C.D.; Katritzky, A.R.; Tämm, K.; Karelson, M. (2016). Robust Modeling and Scaffold Hopping: Case Study based on HIV Reverse Transcriptase Inhibitors Type-1 Data. Medicinal Chemistry, 16 (2), 513−526.10.2174/1573406411666151005110141.
1.1.
2016
Tammiku-Taul, J.; Park, R.; Jaanson, K.; Luberg, K.; Dobchev, D. A.; Kananovich, D.; Noole, A.; Mandel, M.; Kaasik, A.; Lopp, M.; Timmusk, T.; Karelson, M. (2016). Indole-like Trk receptor antagonists. European Journal of Medicinal Chemistry, 121, 541−552. DOI: 10.1016/j.ejmech.2016.06.003.
1.1.
2016
Das, P.K.; Puusepp, L.; Varghese, F.S.; Utt, A.; Ahola, T.; Kananovich, D.G.; Lopp, M.; Merits, A.; Karelson, M. (2016). Design and validation of novel chikungunya virus protease inhibitors. Antimicrobial Agents and Chemotherapy, 60 (12), 7382−7395. DOI: 10.1128/AAC.01421-16.
3.1.
2016
Karelson, Mati; Dobchev, Dimitar (2016). QSAR of Heterocyclic Compounds in Large Descriptor Spaces. In: Eric Scriven; Christopher Ramsden (Ed.). Advances in Heterocylic Chemistry (237−273). Elsevier.
1.1.
2015
Mutso, M.; Nikonov, A.; Pihlak, A.; Žusinaite, E.; Viru, L.; Selyutina, A.; Reintamm, T.; Kelve, M.; Saarma, M.; Karelson, M.; Merits, A. (2015). RNA interference-guided targeting of hepatitis C virus replication with antisense locked nucleic acid-based oligonucleotides containing 8-oxo-dG modifications. PLoS ONE, 10 (6), xUNSP e0128686. DOI: 10.1371/journal.pone.0128686.
1.1.
2015
Pillai, Girinath G.; Sikk, Lauri; Tamm, Tarmo; Karelson, Mati; Burk, Peeter; Tamm, Kaido. (2015). Theoretical Modeling of HPV: QSAR and Novodesign with Fragment Approach. Current Computer Aided-Drug Design, 10 (4), 303−314.10.2174/1574886309666141126145756.
3.1.
2015
Hällbrink, Mattias; Karelson, Mati (2015). Prediction of Cell-Penetrating peptides. In: Methods in molecular biology (Clifton, N.J.) (39−58).. Springer.
5.2.
2015
Kahn, Iiris; Lomaka, Andre; Karelson, Mati (2015). In Silico Approach to Finding New Scaffolds for LRRK2 Inhibition. Abstracts: European Pharma Summit, Berlin (Germany), May 5-8, 2015. https://www.gtcbio.com/europeanpharma/2015/,.
5.2.
2015
Tammiku-Taul, J.; Dobchev, D. A.; Karelson, M.; Timmusk, T.; Park, R.; Jaanson, K.; Luberg, K.; Kananovich, D.; Noole, A.; Kanger, T.; Lopp, M. (2015). Fragment-based QSAR Approach for Novel Indole-like TRKA Receptor Antagonist. 8th International Symposium on Computational Methods in Toxicology and Pharmacology Integrating Internet Resources (CMTPI-2015), Chios, Greece, June 21-25. in Book of Abstracts: p. 68.
1.1.
2014
Regberg, Jakob; Srimanee, Artita; Erlandsson, Mikael; Sillard, Rannar; Dobchev, Dimitar; Karelson, Mati; Langel, Ülo (2014). Rational design of a series of novel amphipathic cell-penetrating peptides. International Journal of Pharmaceutics, 464 (1-2), 111−116. DOI: 10.1016/j.ijpharm.2014.01.018.
1.1.
2014
Kananovich, D.G.; Reino, A.; Ilmarinen, K.; Rõõmusoks, M.; Karelson, M.; Lopp, M. (2014). A General Approach to the Synthesis of 5-S-functionalized Pyrimidine Nucleosides and their Analogues. Organic & Biomolecular Chemistry, 12, 5634−5644.10.1039/C4OB00597J.
1.1.
2014
Kahn, I.; Lomaka, A.; Karelson, M. (2014). Topological Fingerprints as an Aid in Finding Structural Patterns for LRRK2 Inhibition. Molecular Informatics, 33 (4), 269−275.10.1002/minf.201300057.
1.1.
2014
Dobchev, D.; Pillai, G.; Karelson, M. (2014). In Silico Machine Learning Methods in Drug Development. Current Topics in Medicinal Chemistry, 14 (16), 1913−1922.10.2174/1568026614666140929124203.
1.1.
2014
Dobchev, Dimitar A.; Pillai, Girinath G.; Karelson, M. (2014). Machine-Learning Metods in Drug Development. Current Topics in Medicinal Chemistry, 14 (16), 1913−1922.
5.2.
2014
Tammiku-Taul, J.; Karelson, M.; Dobchev, D. A. (2014). Fragment-based QSAR for the Prediction of Novel TrkA Inhibitors. 16th International Workshop on Quantitative Structure-Activity Relationship in Environmental and Health Sciences (QSAR 2014), Milan, Italy, 16-20 June. 170.
5.2.
2014
Kananovich, D.G.; Reino, A.; Ilmarinen, K.; Rõõmusoks, M.; Karelson, M.; Lopp, M. (2014). A general approach to the synthesis of 5-S-functionalized pyrimidine nucleosides. BOS 2014 - International Conference on Organic Synthesis. 77.
1.1.
2013
Dobchev, D. A.; Tulp, I.; Karelson, G.; Tamm, T.; Tämm, K.; Karelson, M. (2013). Subchronic Oral and Inhalation Toxicities: a Challenging Attempt for Modeling and Prediction. Molecular Informatics, 32, 793−801.10.1002/minf.201300033.
5.2.
2013
Tammiku-Taul, J.; Karelson, M.; Dobchev, D. A. (2013). Fragment-based QSAR for the Prediction of Novel Trk Inhibitors. XIV European Symposium of Organic Reactivity (ESOR XIV), Prague, Czech Republic, September 1-6. in Book of Abstracts: p. 181.
1.1.
2012
Oliferenko, A.A.; Tian, F.F.; Karelson, M. ; Katritzky, A.R. (2012). Prediction of peptide IMS cross sections from extended molecular connectivity. International Journal of Mass Spectrometry, 314, 1−5.10.1016/j.ijms.2011.10.006.
1.1.
2012
Karelson, M.; Dobchev, D.A.; Karelson, G.; Tamm, T.; Tämm, K.; Nikonov, A.; Mutso, M.; Merits, A. (2012). Fragment-based development of HCV protease inhibitors for the treatment of hepatitis C. Current Computer - Aided Drug Design, 8 (1), 55−61.10.2174/157340912799218516.
5.1.
2012
Sidorova, Y.A.; Bespalov, M.M.; Karelson, M.; Saarma, M. (2012). Small Molecular Weight ARTN Mimetic for the Treatment of Neuropathic Pain. Cell Transplantation, 21 (4), 792−792.
1.1.
2011
Karelson, M.; Dobchev, D. (2011). Using artificial neural networks to predict cell-penetrating compounds. Expert Opinion on Drug Discovery, 6 (8), 783−796.
1.1.
2011
Katritzky, A.R.; Stoyanova-Slavova, I.B.; Tämm, K.; Tamm, T.; Karelson, M. (2011). Application of the QSPR Approach to the Boiling Points of Azeotropes. Journal of Physical Chemistry A, 115 (15), 3475−3479.10.1021/jp104287p.
3.2.
2011
Karelson, M.;Koppel, I.A.;Leito, I.;Kaljurand, M.;Samel, N.;Lopp, M.;Pehk, T. (2011). Chemistry in Estonia-Review and Outlook. In: Engelbrecht, J. (Ed.). Research in Estonia. Present and Future (319−345). . Tallinn: Estonian Academy of Sciences.
6.2.
2011
Karelson, Mati; Tõldsepp, Aarne (2011). Keemia. Üldine ja orgaaniline keemia gümnaasiumile. Tallinn: Koolibri.
1.1.
2010
Dobchev, D. A.; Mäger, I.; Tulp, I.; Karelson, G.; Tamm, T.; Tämm, T.; Jänes, J.; Langel, Ü.; Karelson, M. (2010). Prediction of Cell-Penetrating Peptides Using Artificial Neural Networks. Current Computer - Aided Drug Design, 6 (2), 79−89.
1.1.
2010
Katritzky, A.R.; Kasemets, K.; Slavov, S.; Radzvilovits, M.; Tämm, K.; Karelson, M. (2010). Estimating the toxicities of organic chemicals in activated sludge process. Water Research, 44 (8), 2451−2460.10.1016/j.watres.2010.01.009.
1.1.
2010
Katritzky, A.; Kuanar, M.; Slavov, S.; Hall, C.; Karelson, M.; Kahn, I.; Dobchev, D. (2010). Quantitative Correlations of Physical and Chemical Properties with Chemical Structure; Utility for Prediction. Chemical Reviews, 110 (10), 5714−5789. DOI: 10.1021/cr900238d.
1.1.
2010
Martin, D.; Karelson, M. (2010). The Quantitative Structure Activity Relationships for Predicting HIV Protease Inhibition by Substituted Fullerenes. Letters in Drug Design and Discovery, 7 (8), 587−595.
1.1.
2010
Katritzky, Alan R.; Slavov, Svetoslav H.; Stoyanova-Slavova, Iva B.; Karelson, Mati (2010). Correlation of the Photolysis Half-Lives of Polychlorinated Dibenzo-p-dioxins and Dibenzofurans with Molecular Structure. Journal of Physical Chemistry A, 114 (7), 2684−2688.10.1021/jp910470e.
1.2.
2010
Katritzky, A.R.; Radzvilovits, M.; Slavov, S.; Kasemets, K.; Tamm, K.; Karelson, M. (2010). Quantitative structure-activity relationship modeling of bioconcentration factors of polychlorinated biphenyls. Toxicological and Environmental Chemistry, 92 (7), 1233−1247.
1.2.
2010
Karelson, M.; Dobchev, D.; Karelson, G.; Tamm, T.; Tämm, K.; Nikonov, A.; Mutso, M.; Merits, A. (2010). Fragment based Development and Comparison of HCV Protease Inhibitors for Treatment of Hepatitis C. Journal of Medicinal Chemistry, 1.
1.1.
2009
Karelson, M.; Karelson, G.; Tamm, T.; Tulp, I.; Jänes, J.; Tämm, K.; Lomaka, A.; Savchenko, D.; Dobchev, D.A. (2009). QSAR study of pharmacological permeabilities. Arkivoc, 2, 218−238.
1.1.
2009
Katritzky, A. R.; Slavov, S. H.; Stoyanova-Slavova, I. S.; Kahn, I.; Karelson, M. (2009). Quantitative Structure–Activity Relationship (QSAR) Modeling of EC50 of Aquatic Toxicities for Daphnia magna. Journal of Toxicology and Environmental Health Part A: Current Issues, 72 (19), 1181−1190.
1.1.
2009
Katritzky, A. R.; Slavov, S.; Radzvilovits, M.; Stoyanova-Slavova, I.; Karelson, M. (2009). Computational Chemistry Approaches for Understanding how Structure Determines Properties. Zeitschrift für Naturforschung B - a Journal of Chemical Sciences, 64 (6), 773−777.
1.1.
2009
Katritzky, A. R.; Ren, Yueying; S., Svetoslav H.; Karelson, M. (2009). A comparative QSAR study of SVM and PPR in the correlation of lithium cation basicities. Collection of Czechoslovak Chemical Communications, 74 (1), 217−241. DOI: 10.1135/cccc2008191.
1.1.
2009
Katritzky, A. R.; Pacureanu, L. M.; Slavov, S. H.; Dobchev, D. A.; Shah, D.O.; Karelson, M. (2009). QSPR study of the first and second critical micelle concentrations of cationic surfactants. Computers & Chemical Engineering, 33 (1), 321−332. DOI: 10.1016/j.compchemeng.2008.09.011.
1.1.
2008
Katritzky, A.R.; Pacureanu, L.M.; Slavov, S.H.; Dobchev, D.A.; Karelson, M. (2008). QSPR Study of Critical Micelle Concentrations of Nonionic Surfactants. Industrial & Engineering Chemistry Research, 47 (23), 9687−9695.
1.1.
2008
Katritzky, A.; Dobchev, D.; Slavov, S.; Karelson, M. (2008). The Legitimate Utilization of Large Descriptor pools for QSPR/QSAR Models. Journal of Chemical Information and Modeling, 48 (11), 2207−2213. DOI: 10.1021/ci8002073.
1.1.
2008
Katritzky, A. R.; Slavov, S. H.; Dobchev, D.A.; Karelson, M. (2008). QSAR modeling of the antifungal activity against Candida albicans for a diverse set of organic compounds. Bioorganic & Medicinal Chemistry, 16 (14), 7055−7069.
1.1.
2008
Katritzky, A.R.; Kuanar, M.; Stoyanova-Slavova, I.B.; Slavov, S. H.; Dobchev, D.A.; Karelson, M.; Acree, W.E., Jr. (2008). Quantitative structure-property relationship studies on Ostwald solubility and partition coefficients of organic solutes in ionic liquids. Journal of Chemical and Engineering Data, 53 (5), 1085−1092.
1.1.
2008
Karelson, M; Dobchev, D; Tamm, T; Tulp, I; Jänes, J; Tämm, K; Lomaka, A; Savchenko, D; Karelson, G (2008). Correlation of Blood-Brain Penetration and Human Serum Albumin Binding with Theoretical Descriptors. Arkivoc, xvi, 38−60.
1.1.
2008
Katritzky, A.R.; Dobchev, D.A.; Stoyanova-Slavova, I.B.; Kuanar, M.; Bespalov, M.M.; Karelson, M. ; Saarma, M. (2008). Novel computational models for predicting dopamine interactions. Experimental Neurology, 211 (1), 150−171.
1.1.
2008
Käärik, M.; Arulepp, M.; Karelson, M.; Leis, J. (2008). The effect of graphitization catalyst on the structure and porosity of SiC derived carbons. Carbon, 46 (12), 1579−1587.
1.1.
2008
Colomboa, A.; Benfenati, E.; Karelson, M.; Maran, U. (2008). The proposal of architecture for chemical splitting to optimize QSAR models for aquatic toxicity. Chemosphere, 72 (5), 772−780. DOI: 10.1016/j.chemosphere.2008.03.016.
1.1.
2008
Martin, D.; Sild, S.; Maran, U.; Karelson, M. (2008). The Quantitative Structure Property Relationship for the Polarizability of Polyaromatic Hydrocarbons and Fullerenes. The Journal of Physical Chemistry C, 112 (13), 4785−4790. DOI: 10.1021/jp7100368.
1.1.
2007
Hétenyi, Csaba; Maran, Uko; García-Sosa, Alfonso T.; Karelson, Mati (2007). Structure-based calculation of drug efficiency indices. Bioinformatics, 23 (20), 2678−2685. DOI: 10.1093/bioinformatics/btm431.
1.1.
2007
Katritzky, A. R.; Pacureanu, L.; Dobchev, D.; Karelson, M. (2007). QSPR modeling of hyperpolarizabilities. Journal of Molecular Modeling, 13 (9), 951−963.
1.1.
2007
Martin, D.; Maran, U.; Sild, S.; Karelson, M. (2007). QSPR Modelling of Solubility of Polyaromatic Hydrocarbons and Fullerene in 1-Octanol and n-Heptane. The Journal of Physical Chemistry B, 111 (33), 9853− 9857.
1.1.
2007
Katritzky, A.R.; Pacureanu, L.; Dobchev, D.; Karelson, M. (2007). QSPR Study of Critical Micelle Concentration of Anionic Surfactants Using Computational Molecular Descriptors. Journal of Chemical Information and Modeling, 47 (3), 782−793.
1.1.
2007
Katritzky, A. R.; Slavov, S.H.; Dobchev, D.A.; Karelson, M. (2007). QSPR modeling of UV absorption intensities. Journal of Computer-Aided Molecular Design, 21 (7), 371−377.
1.1.
2007
Katritzky, A.R.; Slavov, S.; Dobchev, D.A.; Karelson, M. (2007). Rapid QSPR model development technique for prediction of vapor pressure of organic compounds. Computers & Chemical Engineering, 31 (9), 1123−1130.
1.1.
2007
Katritzky, A. R.; Slavov, S.; Dobchev, D.A.; Karelson, M. (2007). Comparison Between 2D and 3D-QSAR Approaches to Correlate Inhibitor Activity for a Series of Indole Amide Hydroxamic Acid. QSAR & Combinatorial Science, 26 (3), 333−345.
1.2.
2007
Katritzky, A. R.; Stoyanova-Slavova, I. B.; Dobchev, D. A.; Karelson, M. (2007). QSPR modeling of flash points: An update. Journal of Molecular Graphics and Modelling, 26, 2, 529−536.
5.1.
2007
Bespalov, M. M.; Hetenyi, C.:; Turnova, S.; Hienola, A.; Sidorova, Y.; Rauvala, H.; Karelson, M.; Saarma, M. (2007). GDNF receptors as a drug target for neural repair. Cell Transplantation, 16 (3), 313−314.
6.2.
2007
Karelson, M.; Tõldsepp, A. (2007). Keemia - Orgaaniline keemia gümnaasiumile. Koolibri.
1.1.
2006
Katritzky, A.R.; Pacureanu, L.; Slavov, S.; Dobchev, D.A.; Karelson, M. (2006). QSAR study of antiplatelet agents. Bioorganic & Medicinal Chemistry, 14 (22), 7490−7500. DOI: 10.1016/j.bmc.2006.07.022.
1.1.
2006
Katritzky, Alan R.; Kuanar, Minati; Dobchev, Dimitar A.; Vanhoecke, Barbara W. A.; Karelson, Mati; Parmar, Virinder S.; Stevens, Christian V.; Bracke, Marc E. (2006). QSAR modeling of anti-invasive activity of organic compounds using structural descriptors. Bioorganic & Medicinal Chemistry, 14 (4), 6933−6939.
1.1.
2006
Karelson, M.; Dobchev, D. A.; Kulshyn, O. V.; Katritzky, A. (2006). Neural Networks Convergence Using Physicochemical Data. Journal of Chemical Information and Modeling, 46, 1891−1897.
1.1.
2006
Katritzky, A.R.; Pacureanu, L.M.; Dobchev, D.A.; Fara, D.C.; Duchowicz, P.R.; Karelson, M. (2006). QSAR modeling of the inhibition of Glycogen Synthase Kinase-3. Bioorganic & Medicinal Chemistry, 14 (14), 4987−5002.
1.1.
2006
Katritzky, A.R.; Kuanar, M.; Slavov, S.; Dobchev, D.A.; Fara, D.C.; Karelson, M.; Acree, W.E.; Solov'ev, V.P.; Varnek, A. (2006). Correlation of blood-brain penetration using structural descriptors. Bioorganic & Medicinal Chemistry, 14 (14), 4888−4917.
1.1.
2006
Katritzky, AR.; Dobchev, DA.; Karelson, M. (2006). Physical, chemical, and technological property correlation with chemical structure: The potential of QSPR. Zeitschrift für Naturforschung B - a Journal of Chemical Sciences, 61 (4), 373−384.
1.1.
2006
Sild, Sulev; Maran, Uko; Lomaka, Andre; Karelson, Mati (2006). Open Computing Grid for Molecular Science and Engineering. Journal of Chemical Information and Modeling, 46 (3), 953−959. DOI: 10.1021/ci050354f.
1.1.
2006
Katritzky, A. R.; Dobchev, D. A.; Tulp, I.; Karelson, M.; Carlson, D. A. (2006). QSAR Study of Mosquito Repellents Using Codessa Pro. Bioorganic & Medicinal Chemistry Letters, 16 (18), 2306−2311.
1.1.
2006
Katritzky, A. R.; Dobchev, D. A.; Fara, D. C.; Hur, E.; Tämm, K.; Kurunczi, L.; Karelson, M.; Varnek, A.; Solov'ev, V. P. (2006). Skin Permeation Rate as a Function of Chemical Structure. Journal of Medicinal Chemistry, 49 (11), 3305−3314. DOI: 10.1021/jm051031d.
1.1.
2006
Katritzky, AR.; Kulshyn, OV.; Stoyanova-Slavova, I.; Dobchev, DA.; Kuanar, M.; Fara, DC.; Karelson, M. (2006). Antimalarial activity: A QSAR modeling using CODESSA PRO software. Bioorganic & Medicinal Chemistry, 14 (7), 2333−2357.
1.1.
2006
Dobchev, DA.; Karelson, M (2006). Reparameterized Austin Model 1 for quantitative structure-property relationships in liquid media. Journal of Molecular Modeling, 12 (4), 503−512. DOI: 10.1007/s00894-005-0080-0.
1.1.
2006
Svetlitski, R.; Lomaka, A.; Karelson, M. (2006). QSPR modelling of lanthanide-organic complex stability constants. Separation Science and Technology, 41 (1), 197−216.
1.1.
2006
Hetenyi, C.; Paragi, G.; Maran, U.; Timar, Z.; Karelson, M.; Penke, B. (2006). Combination of a modified scoring function with two-dimensional descriptors for calculation of binding affinities of bulky, flexible ligands to proteins. Journal of the American Chemical Society, 128 (4), 1233−1239.
3.2.
2006
Karelson, Mati; Maran, Uko (2006). Teoreetilisest keemiast molekulaartehnoloogiani. Ilmar Koppel; Peeter Saari (Toim.). Teadusmõte Eestis: Täpisteadused (169−172).. Tallinn: Estonian Academy of Sciences.
5.2.
2006
Tulp, I.; Tämm, K.; Burk, P.; Trummal, A.; Koppel, I.A.; Karelson, M.; Maran, U. (2006). The quantum chemical modeling of solvent effect in the QSPR analysis of pKa of phenols in the H2O and DMSO. The 12th International Workshop on Quantitative Structure-Activity Relationships in Environmental Toxicology; 2006; France.
1.1.
2005
Katritzky, A.R.; Kuanar, M.; Fara, D.C.; Karelson, M.; Acree, W.E.; Solovev, V.P.; Varnek, A. (2005). QSAR modeling of blood : air and tissue : air partition coefficients using theoretical descriptors. Bioorganic & Medicinal Chemistry, 13 (23), 6450−6463.
1.1.
2005
Katritzky, AR.; Fara, DC.; Kuanar, M.; Hur, E.; Karelson, M (2005). The classification of solvents by combining classical QSPR methodology with principal component analysis. Journal of Physical Chemistry A, 109 (45), 10323−10341.
1.1.
2005
Katritzky, AR.; Dobchev, DA.; Fara, DC.; Karelson, M. (2005). QSAR studies on 1-phenylbenzimidazoles as inhibitors of the platelet-derived growth factor. Bioorganic & Medicinal Chemistry, 13 (24), 6598−6608. DOI: 10.1016/j.bmc.2005.06.067.
1.1.
2005
Kahn, I.; Fara, D.; Karelson, M.; Maran, U.; Andersson, PL. (2005). QSPR treatment of the soil sorption coefficients of organic pollutants. Journal of Chemical Information and Modeling, 45 (1), 94−105.
1.1.
2005
Katritzky, AR.; Jain, R.; Lomaka, A.; Petrukin, R.; Karelson, M.; Visser, AE.; Rogers, RD. (2005). Correlation of the melting points of potential ionic liquids (imidazolium bromides and benzimidazolium bromides) using the CODESSA Program (vol 42, pg 225, 2002). Journal of Chemical Information and Modeling, 45 (2), 533−534.
1.1.
2005
Tamm, T.; Tamm, J.; Karelson, M. (2005). Complexes of oligopyrrole dications with inorganic anions: a comparative theoretical HF/post-HF study. Synthetic Metals, 149 (1), 47−52.
1.1.
2005
Katritzky, Alan R.; Dobchev, Dimitar A.; Hur, Evrim; Fara, Dan C.; Karelson, Mati (2005). QSAR treatment of drugs transfer into human breast milk. Bioorganic & Medicinal Chemistry, 13 (5), 1623−1632. DOI: 10.1016/j.bmc.2004.12.015.
1.1.
2004
Katritzky, AR.; Fara, DC.; Yang, HF.; Tamm, K.; Tamm, T.; Karelson, M. (2004). Quantitative measures of solvent polarity. Chemical Reviews, 104 (1), 175−198.
1.1.
2004
Katritzky, AR.; Fara, DC.; Yang, HF.; Karelson, M.; Suzuki, T.; Solov'ev, VP.; Varnek, A. (2004). Quantitative structure-property relationship modeling of beta-cyclodextrin complexation free energies. Journal of Chemical Information and Computer Sciences, 44 (2), 529−541.
1.1.
2004
Katritzky, AR.; Fara, DC.; Karelson, M. (2004). QSPR of 3-aryloxazolidin-2-one antibacterials. Bioorganic & Medicinal Chemistry, 12 (11), 3027−3035.
1.1.
2004
Katritzky, AR.; Kuanar, M.; Fara, DC.; Karelson, M.; Acree, WE. (2004). QSPR treatment of rat blood : air, saline : air and olive oil: air partition coefficients using theoretical molecular descriptors. Bioorganic & Medicinal Chemistry, 12 (17), 4735−4748.
1.1.
2004
Tämm, K.; Fara, DC.; Katritzky, AR.; Burk, P.; Karelson, M. (2004). A quantitative structure-property relationship study of lithium cation basicities. Journal of Physical Chemistry A, 108 (21), 4812−4818.
3.1.
2004
Mazzatorta, P.; Benfenati, E.; Schuller, B.; Romberg, M.; McCourt, D.; Dubitzky, W.; Sild, S.; Karelson, M.; Papp, A.; Bagyi, I.; Darvas, F. (2004). OpenMoIGRID: Molecular science and engineering in a grid context. PDPTA '04: PROCEEDINGS OF THE INTERNATIONAL CONFERENCE ON PARALLEL AND DISTRIBUTED PROCESSING TECHNIQUES AND APPLICATIONS, 1-3: International Conference on Parallel and Distributed Processing Techniques and Applications; Las Vegas, NV; JUN 21-24, 2004. Ed. Arabnia, H.R. USA: CSREA Press, 775−779.
1.1.
2003
Katritzky, AR.; Kirichenko, K.; Ji, Y.; Steel, PJ.; Karelson, M. (2003). Syntheses of 3-hydroxymethyl-2,3-dihydrobenzofurans and 3-hydroxymethylbenzofurans. Arkivoc, 49−61.
1.1.
2003
Katritzky, AR.; Oliferenko, P.; Oliferenko, A.; Lomaka, A.; Karelson, M. (2003). Nitrobenzene toxicity: QSAR correlations and mechanistic interpretations. Journal of Physical Organic Chemistry, 16 (10), 811−817.
1.1.
2003
Hetenyi, C.; Maran, U.; Karelson, M. (2003). A comprehensive docking study on the selectivity of binding of aromatic compounds to proteins. Journal of Chemical Information and Computer Sciences, 43 (5), 1576−1583.
1.1.
2002
Lucic, B.; Basic, I.; Nadramija, D.; Milicevic, A.; Trinajstic, N.; Suzuki, T.; Petrukhin, R.; Karelson, M.; Katritzky, AR. (2002). Correlation of liquid viscosity with molecular structure for organic compounds using different variable selection methods. Arkivoc, 45−59.
1.1.
2002
Hiob, R.; Karelson, M. (2002). QSPR models derived for the kinetic data of the gas-phase homolysis of the carbon-methyl bond. Computers & Chemistry, 26 (3), 237−243.
1.1.
2002
Tamm, T.; Tamm, J.; Karelson, M. (2002). Theoretical study of the effect of counterions on the structure of pyrrole oligomers. International Journal of Quantum Chemistry, 88 (2), 296−301.
1.1.
2002
Sild, S.; Karelson, M. (2002). A general QSPR treatment for dielectric constants of organic compounds. Journal of Chemical Information and Computer Sciences, 42 (2), 360−367.
1.1.
2002
Katritzky, AR.; Petrukhin, R.; Perumal, S.; Karelson, M.; Prakash, I.; Desai, N. (2002). A QSPR study of sweetness potency using the CODESSA program. Croatica Chemica Acta, 75 (2), 475−502.
1.1.
2002
Fitch, WL.; McGregor, M.; Katritzky, AR.; Lomaka, A.; Petrukhin, R.; Karelson, M. (2002). Prediction of ultraviolet spectral absorbance using quantitative structure-property relationships. Journal of Chemical Information and Computer Sciences, 42 (4), 830−840.
1.1.
2002
Andersson, PL.; Maran, U.; Fara, D.; Karelson, M.; Hermens, JLM. (2002). General and class specific models for prediction of soil sorption using various physicochemical descriptors. Journal of Chemical Information and Computer Sciences, 42 (6), 1450−1459.
1.1.
2002
Katritzky, AR.; Oliferenko, A.; Lomaka, A.; Karelson, M. (2002). Six-membered cyclic ureas as HIV-1 protease inhibitors: A QSAR study based on CODESSA PRO approach. Bioorganic & Medicinal Chemistry Letters, 12 (23), 3453−3457.
1.1.
2002
Katritzky, AR.; Lomaka, A.; Petrukhin, R.; Jain, R.; Karelson, M.; Visser, AE.; Rogers, RD. (2002). QSPR correlation of the melting point for pyridinium bromides, potential ionic liquids. Journal of Chemical Information and Computer Sciences, 42 (1), 71−74.
1.1.
2002
Katritzky, AR.; Jain, R.; Lomaka, A.; Petrukhin, R.; Karelson, M.; Visser, AE.; Rogers, RD. (2002). Correlation of the melting points of potential ionic liquids (imidazolium bromides and benzimidazolium bromides) using the CODESSA program. Journal of Chemical Information and Computer Sciences, 42 (2), 225−231.
1.1.
2002
Sak, K.; Järv, J.; Karelson, M. (2002). 'Strain effect' descriptors for ATP and ADP derivatives with modified phosphate groups. Computers & Chemistry, 26 (4), 341−346.
1.1.
2002
Katritzky, A.; Fara, D.; Petrukhin, R.; Tatham, D.; Maran, U.; Lomaka, A.; Karelson, M. (2002). The Present Utility and Future Potential for Medicinal Chemistry of QSAR/QSPR with Whole Molecule Descriptors. Current Topics in Medicinal Chemistry, 2(12), 1333-1356. DOI: 10.2174/1568026023392922.
1.2.
2002
Hiob, R.; Karelson, M. (2002). Quantitative Relationship between Rate Constants of the Gas-Phase Homolysis of N-N, O-O and N-O Bonds and Molecular Descriptors. Journal of Molecular Design, 1, 193−202.
5.2.
2002
Strandberg, M.; Idla, K.; Karelson, M. (2002). Electrically conductive polymers based conductive yarns and textiles. XXVIII Eesti keemiapäevad : teaduskonverentsi ettekannete teesid = 28th Estonian Chemistry Days : abstracts of scientific conference: XXVIII Eesti Keemiapäevad, 21.-22. nov. 2002.
1.1.
2001
Leis, J.; Karelson, M. (2001). A QSPR model for the prediction of the gas-phase free energies of activation of rotation around the N-C(O) bond. Computers & Chemistry, 25 (2), 171−176.
1.1.
2001
Katritzky, AR.; Jain, R.; Lomaka, A.; Petrukhin, R.; Maran, U.; Karelson, M. (2001). Perspective on the relationship between melting points and chemical structure. Crystal Growth & Design, 1 (4), 261−265.
1.1.
2001
Ignatz-Hoover, F.; Petrukhin, R.; Karelson, M.; Katritzky, AR. (2001). QSRR correlation of free-radical polymerization chain-transfer constants for styrene. Journal of Chemical Information and Computer Sciences, 41 (2), 295−299.
1.1.
2001
Lomaka, A.; Karelson, M. (2001). A pivot algorithm for generating lowest energy structures of peptides. Chemical Physics Letters, 346, 322−328.
1.1.
2001
Katritzky, AR.; Petrukhin, R.; Tatham, D.; Basak, S.; Benfenati, E.; Karelson, M.; Maran, U. (2001). Interpretation of quantitative structure-property and -activity relationships. Journal of Chemical Information and Computer Sciences, 41 (3), 679−685.
1.1.
2001
Katritzky, AR.; Petrukhin, R.; Jain, R.; Karelson, M. (2001). QSPR analysis of flash points. Journal of Chemical Information and Computer Sciences, 41 (6), 1521−1530.
1.2.
2001
Karelson, M.; Lomaka, A. (2001). Quantum-chemical modeling of the tautomeric equilibria of modified anionic nucleic acid bases. Arkivoc, III, 51−62.
3.2.
2001
Karelson, M. (2001). Theoretical treatment of solvent effects on electronic and vibrational spectra of compounds in condensed media. In: Wypych, G. (Ed.) Handbook of Solvents (607−647).. Toronto: ChemTec Publishing.
6.2.
2001
Karelson, Mati; Lukason, Anneli; Tõldsepp, Aarne (2001). Keemia IX klassile. Anorgaanilised ja orgaanilised ained. Tallinn: Koolibri.
6.2.
2001
Karelson, Mati; Lukason, Anneli; Tõldsepp, Aarne (2001). Keemia. Anorgaanilised ja orgaanilised ained. Tallinn: Koolibri.
1.1.
2000
Katritzky, AR.; Maran, U.; Lobanov, VS.; Karelson, M. (2000). Structurally diverse quantitative structure-property relationship correlations of technologically relevant physical properties. Journal of Chemical Information and Computer Sciences, 40 (1), 1−18.
1.1.
2000
Katritzky, AR.; Chen, K.; Wang, YL.; Karelson, M.; Lucic, B.; Trinajstic, N.; Suzuki, T.; Schuurmann, G. (2000). Prediction of liquid viscosity for organic compounds by a quantitative structure-property relationship. Journal of Physical Organic Chemistry, 13 (1), 80−86.
1.1.
2000
Karelson, M.; Sild, S.; Maran, U. (2000). Non-linear QSAR treatment of genotoxicity. Molecular Simulation, 24, 229−242.
1.1.
2000
Yamamoto, S.; Diercksen, GHF.; Karelson, M. (2000). An ab initio CI study of electronic spectra of substituted free-base porphyrins. Chemical Physics Letters, 318 (6), 590−596.
1.1.
2000
Hiob, R.; Karelson, M. (2000). Quantitative relationship between rate constants of the gas-phase homolysis of C-X bonds and molecular descriptors. Journal of Chemical Information and Computer Sciences, 40 (4), 1062−1071.
2.1.
2000
Karelson, M. (2000). Molecular Descriptors in QSAR/QSPR. New York: John Wiley & Sons Ltd.
1.1.
1999
Maran, U.; Karelson, M.; Katritzky, AR. (1999). A comprehensive QSAR treatment of the genotoxicity of heteroaromatic and aromatic amines. Quantitative Structure-Activity Relationships, 18 (1), 3−10.
1.1.
1999
Karelson, M.; Perkson, A. (1999). QSPR prediction of densities of organic liquids. Computers & Chemistry, 23 (1), 49−59.
1.1.
1999
Tamm, T.; Tamm, J.; Karelson, M. (1999). A quantum-mechanical study of oxidized oligopyrroles. International Journal of Quantum Chemistry, 71 (1), 101−109.
1.1.
1999
Ignatz-Hoover, F.; Katritzky, AR.; Lobanov, VS.; Karelson, M. (1999). Insights into sulfur vulcanization from QSPR quantitative structure-property relationships studies. Rubber Chemistry and Technology, 72 (2), 318−333.
1.1.
1999
Sak, K.; Karelson, M.; Jarv, J. (1999). Modeling of the amino acid side chain effects on peptide conformation. Bioorganic Chemistry, 27 (6), 434−442.
1.1.
1999
Lucic, B.; Trinajstic, N.; Sild, S.; Karelson, M.; Katritzky, AR. (1999). A new efficient approach for variable selection based on multiregression: Prediction of gas chromatographic retention times and response factors. Journal of Chemical Information and Computer Sciences, 39 (3), 610−621.
1.1.
1999
Katritzky, AR.; Tamm, T.; Wang, YL.; Sild, S.; Karelson, M. (1999). QSPR treatment of solvent scales. Journal of Chemical Information and Computer Sciences, 39 (4), 684−691.
1.1.
1999
Katritzky, AR.; Tamm, T.; Wang, YL.; Karelson, M. (1999). A unified treatment of solvent properties. Journal of Chemical Information and Computer Sciences, 39 (4), 692−698.
1.1.
1999
Karelson, M.; Maran, U.; Wang, YL.; Katritzky, AR. (1999). QSPR and QSAR models derived using large molecular descriptor spaces. A review of CODESSA applications. Collection of Czechoslovak Chemical Communications, 64 (10), 1551−1571.
1.1.
1999
Menziani, MC.; Montorsi, M.; De Benedetti, PG.; Karelson, M. (1999). Relevance of theoretical molecular descriptors in quantitative structure-activity relationship analysis of alpha 1-adrenergic receptor antagonists. Bioorganic & Medicinal Chemistry, 7 (11), 2437−2451.
1.1.
1999
Leis, J.; Klika, KD.; Pihlaja, K.; Karelson, M. (1999). Dynamic processes in N-acylated 1,2-dihydro-2,2,4-trimethylbenzo(h)quinoline: A comparative study by NMR spectroscopy and quantum chemistry. Tetrahedron, 55 (16), 5227−5238.
1.1.
1998
Katritzky, AR.; Lobanov, VS.; Karelson, M. (1998). Normal boiling points for organic compounds: Correlation and prediction by a quantitative structure-property relationship. Journal of Chemical Information and Computer Sciences, 38 (1), 28−41.
1.1.
1998
Katritzky, AR.; Shipkova, PA.; Qi, M.; Burton, RD.; Watson, CH.; Eyler, JR.; Karelson, M. (1998). Cation tagging for monitoring gas phase reactions. Electrospray FTICR/MS study of ester pyrolysis. International Journal of Mass Spectrometry, 175, 149−157.
1.1.
1998
Leis, J.; Karelson, M.; Schiemenz, GP. (1998). Stereochemistry of arylamides - 1. NMR spectra of some N-(1-naphthyl)amides. ACH-Models in Chemistry, 135, 157−171.
1.1.
1998
Leis, J.; Maran, U.; Schiemenz, GP.; Karelson, M. (1998). Stereochemistry of arylamides - 2. AM1 SCF and SCRF quantum-chemical modelling of some N-(1-naphthyl) amides. ACH-Models in Chemistry, 135, 173−181.
1.1.
1998
Katritzky, AR.; Mu, L.; Karelson, M. (1998). Relationships of critical temperatures to calculated molecular properties. Journal of Chemical Information and Computer Sciences, 38 (2), 293−299.
1.1.
1998
Katritzky, AR.; Sild, S.; Lobanov, V.; Karelson, M. (1998). Quantitative structure-property relationship (QSPR) correlation of glass transition temperatures of high molecular weight polymers. Journal of Chemical Information and Computer Sciences, 38 (2), 300−304.
1.1.
1998
Maran, U.; Katritzky, AR.; Karelson, M. (1998). Theoretical study of aminoalkylation in the Mannich reaction of furan with methyleneimminium salt. International Journal of Quantum Chemistry, 67 (6), 359−366.
1.1.
1998
Sak, K.; Karelson, M.; Jarv, J. (1998). Quantum chemical modelling of the effect of proline residues on peptide conformation. International Journal of Quantum Chemistry, 66 (5), 391−396.
1.1.
1998
Menziani, MC.; De Benedetti, PG.; Karelson, M. (1998). Theoretical descriptors in quantitative structure - Affinity and selectivity relationship study of potent N4-substituted arylpiperazine 5-HT1(Alpha) receptor antagonists. Bioorganic & Medicinal Chemistry, 6 (5), 535−550.
1.1.
1998
Katritzky, AR.; Wang, YL.; Sild, S.; Tamm, T.; Karelson, M. (1998). QSPR studies on vapor pressure, aqueous solubility, and the prediction of water-air partition coefficients. Journal of Chemical Information and Computer Sciences, 38 (4), 720−725.
1.1.
1998
Katritzky, AR.; Burton, RD.; Qi, MN.; Shipkova, PA.; Watson, CH.; Dega-Szafran, Z.; Eyler, JR.; Karelson, M.; Maran, U.; Zerner, MC. (1998). Fourier transform ion cyclotron resonance mass spectrometry and theoretical studies of gas phase S(N)2 nucleophilic substitution reactions at sp(3)-carbon atoms. Journal of the Chemical Society-Perkin Transactions 2, 4, 825−833.
1.1.
1998
Katritzky, AR.; Sild, S.; Karelson, M. (1998). General quantitative structure-property relationship treatment of the refractive index of organic compounds. Journal of Chemical Information and Computer Sciences, 38 (5), 840−844.
1.1.
1998
Katritzky, AR.; Sild, S.; Karelson, M. (1998). Correlation and prediction of the refractive indices of polymers by QSPR. Journal of Chemical Information and Computer Sciences, 38 (6), 1171−1176.
1.1.
1998
Oksman, P.; Pihlaja, K.; Fulop, F.; Huber, I.; Bernath, G.; Karelson, M.; Perkson, A. (1998). Electron impact mass spectrometric studies of 2-methyl, 2-phenyl, 2-(1-piperidyl), 2-(2/3/4-pyridyl), piperidino and pyrido[4,3-d]pyrimidin-4-ones. Rapid Communications in Mass Spectrometry, 12 (23), 1845−1858.
1.1.
1998
Katritzky, AR.; Karelson, M.; Sild, S.; Krygowski, TM.; Jug, K. (1998). Aromaticity as a quantitative concept. 7. Aromaticity reaffirmed as a multidimensional characteristic. Journal of Organic Chemistry, 63 (15), 5228−5231.
1.1.
1998
Leis, J.; Klika, KD.; Karelson, M. (1998). Solvent polarity effects on the E/Z conformational equilibrium of N-1-naphthylamides. Tetrahedron, 54 (26), 7497−7504.
1.1.
1997
Huibers, PDT.; Lobanov, VS.; Katritzky, AR.; Shah, DO.; Karelson, M. (1997). Prediction of critical micelle concentration using a quantitative structure-property relationship approach .2. Anionic surfactants. Journal of Colloid and Interface Science, 187 (1), 113−120.
1.1.
1997
Karelson, M. (1997). Quantum chemical treatment of molecules in condensed disordered media. Advances in Quantum Chemistry, 28, 141−157.
1.1.
1997
Katritzky, AR.; Karelson, M.; Lobanov, VS. (1997). QSPR as a means of predicting and understanding chemical and physical properties in terms of structure. Pure and Applied Chemistry, 69 (2), 245−248.
1.1.
1997
Maran, U.; Karelson, M.; Pakkanen, TA. (1997). A gas phase ab initio study of the Menshutkin reaction. Theochem-Journal of Molecular Structure, 397, 263−272.
1.1.
1997
Katritzky, AR.; Mu, L.; Karelson, M. (1997). QSPR treatment of the unified nonspecific solvent polarity scale. Journal of Chemical Information and Computer Sciences, 37 (4), 756−761.
1.1.
1997
Katritzky, AR.; Maran, U.; Karelson, M.; Lobanov, VS. (1997). Prediction of melting points for the substituted benzenes: A QSPR approach. Journal of Chemical Information and Computer Sciences, 37 (5), 913−919.
3.1.
1997
Karelson, M. (1997). Molecular Properties and Spectra in Solution. In: Wilson, S.; Diercksen, G.H.F. (_EditorsAbbr). Problem Solving in Computational Molecular Science (353−387).. Dordrecht: Kluwer Academic Publishers. (NATO ASI Series C: Mathematical and Physical Sciences; 500).
3.1.
1997
Karelson, M.; Diercksen, G. H. F. (1997). Models for Simulating Molecular Properties in Condensed Systems. In: Wilson, S.; Diercksen, G.H.F. (_EditorsAbbr). NATO ASI Series (215−248).. Dordrecht: Kluwer Academic Publishers. (NATO ASI Series C: Mathematical and Physical Sciences; 500).
1.1.
1996
Leis, J.; Pihlaja, K.; Karelson, M. (1996). Synthesis of 1-phenyl-3,4-dimethylphosphole, dimer of 1-phenyl-3,4-dimethylphosphole-1-oxide and 1-phenyl-3,4-dimethyl-2,5-dihydrophosphole-1-oxide. Zhurnal Organicheskoi Khimii, 32 (3), 446−448.
1.1.
1996
Katritzky, AR.; Lobanov, VS.; Karelson, M.; Murugan, R.; Grendze, MP.; Toomey, JE. (1996). Comprehensive descriptors for structural and statistical analysis .1. Correlations between structure and physical properties of substituted pyridines. Revue Roumaine de Chimie, 41, 851−867.
1.1.
1996
Katritzky, AR.; Rachwal, P.; Law, KW.; Karelson, M.; Lobanov, VS. (1996). Prediction of polymer glass transition temperatures using a general quantitative structure-property relationship treatment. Journal of Chemical Information and Computer Sciences, 36 (4), 879−884.
1.1.
1996
Karelson, M.; Lobanov, VS.; Katritzky, AR. (1996). Quantum-chemical descriptors in QSAR/QSPR studies. Chemical Reviews, 96 (3), 1027−1043.
1.1.
1996
Katritzky, AR.; Mu, L.; Karelson, M. (1996). A QSPR study of the solubility of gases and vapors in water. Journal of Chemical Information and Computer Sciences, 36 (6), 1162−1168.
1.1.
1996
Huibers, PDT.; Lobanov, VS.; Katritzky, AR.; Shah, DO.; Karelson, M. (1996). Prediction of critical micelle concentration using a quantitative structure-property relationship approach .1. Nonionic surfactants. Langmuir, 12 (6), 1462−1470.
1.1.
1996
Katritzky, AR.; Karelson, M.; Wells, AP. (1996). Aromaticity as a quantitative concept .6. Aromaticity variation with molecular environment. Journal of Organic Chemistry, 61 (5), 1619−1623.
1.1.
1996
Katritzky, AR.; Mu, L.; Lobanov, VS.; Karelson, M. (1996). Correlation of boiling points with molecular structure .1. A training set of 298 diverse organics and a test set of 9 simple inorganics. Journal of Physical Chemistry, 100 (24), 10400−10407.
1.1.
1996
Karelson, M.; Maran, U.; Katritzky, AR. (1996). Theoretical study of the keto-enol tautomerism in aqueous solutions. Tetrahedron, 52 (34), 11325−11328.
1.1.
1996
Katritzky, AR.; Shipkova, PA.; Qi, M.; Nichols, DA.; Burton, RD.; Watson, CH.; Eyler, JR.; Tamm, T.; Karelson, M.; Zerner, MC. (1996). Study of radical merostabilization by electrospray FTICR/MS. Journal of the American Chemical Society, 118 (47), 11905−11911.
1.1.
1996
Maran, U.; Karelson, M.; Katritzky, A.R. (1996). A comparative AM1 and ab initio study of the intramolecular proton transfer in tautomeric organic compounds. International Journal of Quantum Chemistry, 60 (8), 1765−1773.
5.1.
1996
Huibers, PDT.; Lobanov, VS.; Shah, DO.; Katritzky, AR.; Karelson, M. (1996). Predicting surfactant critical micelle concentration from structure. Abstracts of Papers of the American Chemical Society, 212, 42−COLL.
5.1.
1996
Karelson, M. (1996). Use of semiempirical quantum-chemical molecular descriptors in QSAR/QSPR. Abstracts of Papers of the American Chemical Society, 211, 154−COMP.
1.1.
1995
Jurimae, T.; Strandberg, M.; Karelson, M.; Calais, JL. (1995). A semiempirical study of heterocycle oligomers and polymers in different dielectric media. International Journal of Quantum Chemistry, 54 (6), 369−379.
1.1.
1995
Katritzky, AR.; Lobanov, VS.; Karelson, M. (1995). Qspr - the correlation and quantitative prediction of chemical and physical-properties from structure. Chemical Society Reviews, 24 (4), 279.
1.1.
1995
Karelson, M.; Pihlaja, K.; Tamm, T.; Uri, A.; Zerner, MC. (1995). Uv-visible spectra of some nitrosubstituted porphyrins. Journal of Photochemistry and Photobiology A: Chemistry, 85, 119−126.
1.1.
1994
Karelson, M.; Katritzky, AR. (1994). Am1 and mndo self-consistent reaction field calculations of substituent effects in different dielectric media. ACH-Models in Chemistry, 131, 415−433.
1.1.
1994
Oksman, P.; Stajer, G.; Pihlaja, K.; Karelson, M. (1994). Electron-impact ionization mass-spectrometry and intramolecular cyclization in 2-substituted pyrimidin-4(3h)-ones. Journal of the American Society for Mass Spectrometry, 5 (2), 113−119.
1.1.
1994
Diercksen, GHF.; Karelson, M.; Tamm, T.; Zerner, MC. (1994). Multicavity scrf calculation of ion hydration energies. International Journal of Quantum Chemistry, 339−348.
1.1.
1994
Murugan, R.; Grendze, MP.; Toomey, JE.; Katritzky, AR.; Karelson, M.; Lobanov, V.; Rachwal, P. (1994). Predicting physical-properties from molecular-structure. Chemtech, 24 (6), 17−23.
1.1.
1994
Katritzky, AR.; Ignatchenko, ES.; Barcock, RA.; Lobanov, VS.; Karelson, M. (1994). Prediction of gas-chromatographic retention times and response factors using a general quantitative structure-property relationship treatment. Analytical Chemistry, 66 (11), 1799−1807.
1.1.
1994
Maran, U.; Pakkanen, TA.; Karelson, M. (1994). Semiempirical study of the solvent effect on the menshutkin reaction. Journal of the Chemical Society-Perkin Transactions 2, 12, 2445−2452.
1.1.
1994
Karelson, M.; Zerner, M.C. (1994). A comparative semiempirical study of pyrrole and phosphole oligomers. Chemical Physics Letters, 224, 213−218.
1.2.
1994
Jürimäe, T.; Strandberg, M.; Karelson, M. (1994). A Theoretical Study of Five-membered Heterocycle and Metallocycle Oligomers. Acta et commentationes Universitatis Tartuensis, 975, 15−28.
1.2.
1994
Tuulmets, A.; Karelson, M. (1994). Can the Inhibition of Grignard Reaction Consist the Capture of Free Radicals? The AM1 Calculation of Fukui's Reactivity Indices for Potential Radical Scavengers. Proceedings of the Estonian Academy of Sciences. Chemistry, 43, 51−54.
1.2.
1994
Strandberg, M.; Schiemenz, G. P.; Karelson, M. (1994). Theoretical Study of the Tautomerism of Substituted Azaphospholes. Proceedings of the Estonian Academy of Sciences. Chemistry, 43, 41−50.
1.3.
1994
Kahn, I.; Maran, U.; Karelson, M. (1994). Quantum-Chemical Modelling of the Solvatochromic Shift in Electronic Spectra. Acta et commentationes Universitatis Tartuensis, 975, 15−29.
1.1.
1993
Karelson, M.; Tamm, T.; Zerner, MC. (1993). Multicavity reaction field method for the solvent effect description in flexible molecular-systems. Journal of Physical Chemistry, 97 (46), 11901−11907.
1.1.
1993
Szafran, M.; Karelson, MM.; Katritzky, AR.; Koput, J.; Zerner, MC. (1993). Reconsideration of solvent effects calculated by semiempirical quantum chemical methods. Journal of Computational Chemistry, 14 (3), 371−377.
1.3.
1993
Katritzky, A. R.; Yannakopoulou, K.; Barczynski, P.; Szafran, M.; Karelson, M. M. (1993). Ionization and Conductivity of N-(Aminoalkyl)benzotriazoles in Nitromethane. Organic Reactivity, 31, 101−104.
1.1.
1992
Karelson, MM.; Zerner, MC. (1992). Theoretical treatment of solvent effects on electronic spectroscopy. Journal of Physical Chemistry, 96 (17), 6949−6957.
1.1.
1991
Rzepa, H. S.; Yi, M. Y.; Karelson, M. M.; Zerner, M. C. (1991). Geometry Optimisation at the Semiempirical Self-Consistent-Reaction-Field Level Using the AMPAC and MOPAC Programs. Journal of the Chemical Society-Perkin Transactions 2, 5, 635−637.
1.1.
1991
Katritzky, AR.; Karelson, M. (1991). Am1 calculations of reaction field effects on the tautomeric equilibria of nucleic-acid pyrimidine and purine-bases and their 1-methyl analogs. Journal of the American Chemical Society, 113 (5), 1561−1566.
1.1.
1991
Karelson, M.; Katritzky, AR.; Zerner, MC. (1991). Am1, pm3, and mndo calculations of radical formation energies in the gas-phase and in solution. Journal of Organic Chemistry, 56 (1), 134−137.
1.1.
1991
Rzepa, HS.; Yi, MY.; Karelson, MM.; Zerner, MC. (1991). Geometry optimization at the semiempirical self-consistent-reaction-field level using the ampac and mopac programs. Journal of the Chemical Society-Perkin Transactions 2, 5, 635−637.
1.1.
1991
Katritzky, AR.; Karelson, M.; Malhotra, N. (1991). Heterocyclic aromaticity. Heterocycles, 32 (1), 127−161.
1.1.
1991
Katritzky, AR.; Karelson, M.; Harris, PA. (1991). Prototropic tautomerism of heteroaromatic-compounds. Heterocycles, 32 (2), 329−369.
1.1.
1991
Vaartnou, M.; Karelson, M. (1991). Use of quantum-chemical reactivity indexes in the analysis of anion adsorption on bismuth in protic solvents. Soviet Electrochemistry, 27 (10), 1205−1208.
1.2.
1991
Burk, P.; Karelson, M. (1991). Self-Consistent Reaction Field of an Ionic Atmosphere. Proceedings of the Estonian Academy of Sciences. Chemistry, 40 (2), 118−121.
1.2.
1991
Burk, P.; Karelson, M. (1991). Critical Test of the Validity of ZDO Semiempirical Methods for Hydrogen-Bonded Systems. Proceedings of the Estonian Academy of Sciences. Chemistry, 40 (2), 104−117.
1.2.
1991
Tamm, T.; Karelson, M. (1991). Electronic and Solvent Effects in Disubstituted Benzenes: a Quantum-Chemical Investigation. Proceedings of the Estonian Academy of Sciences. Chemistry, 40, 122−128.
1.1.
1990
Karelson, MM.; Katritzky, AR.; Szafran, M.; Zerner, MC. (1990). A theoretical treatment of solvent effects on the tautomeric equilibria of 5-membered rings with 2 heteroatoms. Journal of the Chemical Society-Perkin Transactions 2, 1, 195−201.
1.1.
1990
Katritzky, AR.; Karelson, M. (1990). Importance of dipolar resonance structures in determining ground-state charge-distribution. Tetrahedron Letters, 31 (21), 2987−2990.
1.1.
1990
Karelson, M.; Zerner, MC. (1990). On the n-pi-star blue shift accompanying solvation. Journal of the American Chemical Society, 112 (25), 9405−9406.
1.1.
1990
Karelson, M.; Tamm, T.; Katritzky, AR.; Szafran, M.; Zerner, MC. (1990). Reaction field effects on the electronic-structure of carbon radical and ionic centers. International Journal of Quantum Chemistry, 37 (1), 1−13.
1.1.
1989
Karelson, M.; Tamm, T.; Katritzky, A. R.; Cato, S. J.; Zerner, M. C. (1989). M.O. Calculations Applicable to Condensed Phases: The Combination of Self-Consistent Reaction Field Theory with Semi-Empirical Quantum-Chemical Methods. Tetrahedron Computer Methodology, 2, 295−304.
1.1.
1989
Karelson, MM.; Katritzky, AR.; Szafran, M.; Zerner, MC. (1989). Quantitative predictions of tautomeric equilibria for 2-substituted, 3-substituted, and 4-substituted pyridines in both the gas-phase and aqueous-solutions - combination of am1 with reaction field-theory. Journal of Organic Chemistry, 54 (26), 6030−6034.
1.1.
1989
Tamm, T.; Karelson, M. (1989). Quantum-chemical investigation of the reaction field effects on the polar resonance in disubstituted ethylenes. Organic Reactivity, 26, 211−230.
1.1.
1988
Kuura, H.; Karelson, M. (1988). Amino-acid addition effects on the structure of tetraalkyl-ammonium halide aqueous-solutions. Organic Reactivity, 25, 387−398.
1.1.
1988
Katritzky, A.R.; Marson, C.M.; Palenik, G.; Koziol, A.E.; Luce, H.; Karelson, M.; Chen, B.C.; Brey, W. (1988). 2,4-dichloro-3-(dimethylaminomethylene)-1,4-cyclohexadiene-1,5-dicarboxaldehyde - X-raystructure, MNDO calculations, and rotational barriers of a stable non-aromatic tautomer of a penta-substituted benzene. Tetrahedron, 44 (11), 3209−3214.
1.1.
1987
Kuura, H.; Karelson, MM. (1987). Differential-conductometric study of the amino-acid additions on the conductivity of aqueous-electrolyte solutions. Organic Reactivity, 24 (3), 332−339.
1.1.
1986
Karelson, M. M. (1986). Structural Theory of Electrolyte-Solutions. 4. Temperature-Dependence of Activity-Coefficients of Strong Electrolytes in Aqueous Solutions. Organic Reactivity, 23 (4), 450−460.
1.1.
1986
Karelson, MM.; Katritzky, AR.; Zerner, MC. (1986). Reaction field effects on the electron-distribution and chemical-reactivity of molecules. International Journal of Quantum Chemistry, 521−527.
1.1.
1986
Karelson, MM. (1986). Structural theory of electrolyte-solutions. 4. Temperature-dependence of activity-coefficients of strong electrolytes in aqueous-solutions. Organic Reactivity, 23 (4), 450−460.
1.1.
1986
Karelson, MM.; Sepp, T. (1986). Structural theory of electrolyte-solutions. 5. Activity-coefficients of strong electrolytes in nonaqueous solutions. Organic Reactivity, 23 (4), 461−471.
1.1.
1986
Kuura, H.; Karelson, MM. (1986). Temperature effects on the differential conductometric measurements. Organic Reactivity, 23 (4), 472−481.
1.1.
1986
Katritzky, AR.; Faidallah, HM.; Luce, H.; Karelson, M.; Ford, GP. (1986). The electrophilic substitution of heteroaromatic-compounds. 53. The experimental orientation in the electrophilic substitution of 1-phenylpyridinium cations, and a theoretical treatment of electrophilic substitution orientations in n-phenylheterocycles. Heterocycles, 24 (9), 2545−2552.
1.1.
1986
Karelson, MM. (1986). The primary kinetic salt effect on interionic reactions. Organic Reactivity, 23 (2), 233−246.
1.1.
1986
Karelson, MM. (1986). The primary kinetic salt effect on the bolaform and zwitterion reactivity. Organic Reactivity, 23 (3), 353−369.
1.1.
1986
Karelson, MM. (1986). The primary salt effect on the dissociation of dicarboxylic-acids. Organic Reactivity, 23 (3), 338−352.
1.1.
1986
Katritzky, A.R.; Zerner, M.C.; Karelson, M.M. (1986). A quantitative assessment of the merostabilization energy of carbon-centered radicals. Journal of the American Chemical Society, 108 (23), 7213−7214.
1.1.
1985
Karelson, MM. (1985). Ion distribution in electrolyte-solutions. Organic Reactivity, 22 (3), 362−372.
1.1.
1985
Karelson, MM. (1985). Linear free-energy relationships of the ion-solvent interaction parameters. Organic Reactivity, 22 (3), 373−386.
1.1.
1985
Karelson, MM. (1985). Non - ideality of strong electrolyte-solutions. Organic Reactivity, 22 (4), 467−488.
1.1.
1985
Kuura, H.; Karelson, MM. (1985). Non-electrolyte effects on the structure of lithium-chloride solutions in isoamyl alcohol. Organic Reactivity, 22 (2), 220−228.
1.1.
1985
Karelson, MM. (1985). Primary salt effect on acid-base equilibria. Organic Reactivity, 22 (3), 387−402.
1.1.
1985
Karelson, MM.; Sepp, T. (1985). Structural theory of electrolyte-solutions. 3. Activity-coefficients of 1-2 and 2-1 electrolytes in aqueous-solutions. Organic Reactivity, 22 (3), 341−361.
1.1.
1985
Kuura, H.; Karelson, M.M. (1985). Non-electrolyte effects on the structure of ammonium rhodanide acetonitrile solutions. Organic Reactivity, 22 (2), 229−237.
1.1.
1984
Karelson, MM.; Kuura, H. (1984). Non-electrolyte effects on the structure of the lithium-chloride solutions in ethanol. 2. Aprotic-solvents. Organic Reactivity, 21 (3), 320−327.
1.1.
1984
Karelson, MM. (1984). The structural theory of electrolyte-solutions. 1. Introduction. Organic Reactivity, 21 (2), 160−179.
1.1.
1984
Karelson, MM.; Sepp, T. (1984). A structural theory of the electrolyte-solutions. 2. Activity-coefficients of 1-1 electrolytes in aqueous-solutions. Organic Reactivity, 21 (3), 328−356.
1.1.
1983
Karelson, MM. (1983). Abinitio self-consistent reaction field calculations. 3. Molecular-ions. Organic Reactivity, 20 (1), 132−145.
1.1.
1983
Karelson, M.M.; Kuura, H. (1983). Non-electrolyte effects on the structure of the lithium-chloride solutions in ethanol. Organic Reactivity, 20 (3), 397−404.
1.1.
1980
Karelson, M. (1980). Abinitio self-consistent reaction field calculations. 1. Method. Organic Reactivity, 17 (4), 357−365.
1.1.
1980
Karelson, M. (1980). Abinitio self-consistent reaction field calculations. 2. Dipolar molecules. Organic Reactivity, 17 (4), 366−382.
1.1.
1980
Karelson, M. (1980). Modified semi-empirical approach to the quantum chemical calculations of molecules. Organic Reactivity, 17 (1), 5−10.
1.2.
1979
Karelson, M. M. (1979). Influence of Organic Non-Electrolyte Additions to the Electrical Conductivity of Aqueous Strong Electrolyte Solutions. Teoreticheskaya i Eksperimentalnaya Khimiya, 15, 80−81.
1.1.
1978
Karelson, M. M.; Palm, V. A. (1978). New Model of Electrical Conductivity of Aqueous Strong Electrolyte Solutions. Teoreticheskaya i Eksperimentalnaya Khimiya, 14, 781−787.
1.1.
1977
Haldna, UL.; Karelson, MM.; Oraste, LR. (1977). Differential conductometric evidence for complex-formation between weak bases and hydrated protons. Organic Reactivity, 14 (4), 500−506.
1.2.
1977
Karelson, M. (1977). Non-electrolyte effects on electric-conductivity of aqueous-solutions of strong electrolytes. 2. Conductivity in binary solvents. Organic Reactivity, 14 (1), 74−80.
1.2.
1977
Karelson, M. M. (1977). Non-Electrolyte Effects on the Electrical Conductivity of Aqueous Solutions of Strong Electrolytes II. Electrical Conductivity of Strong Electrolyte Binary Mixtures. Organic Reactivity, 14, 74−80.
3.3.
1977
Palm, V. A.; Tenno, T. A.; Koppel, I. A.; Hiob, R. J.; Koppel, J. B.; Karelson, M. M. (1977). Tables of Rate and Equilibrium Constants of Heterolytic Reactions. VINITI.
1.1.
1976
Karelson, M. (1976). Non-electrolyte effects on electric-conductivity of aqueous-solutions of strong electrolytes. 1. Differential-conductometric effect. Organic Reactivity, 13 (4), 530−535.
1.1.
1976
Koppel, I.; Paju, A.; Karelson, M.; Koppel, Y. (1976). Salt effects on uv-spectra of nitrobenzenes, phenolate-ions, nitromethane, acetone, and methyl-iodide. Organic Reactivity, 13 (4), 455−476.
1.1.
1975
Koppel, I.; Karelson, M. (1975). Structural Effects on the Acid-Base Interactions in the Gas Phase and in Solutions. Organic Reactivity, 12, 985−1010.
3.3.
1975
Palm, V. A.; Tenno, T. A.; Koppel, I. A.; Hiob, R. J.; Rodima, T. A.; Karelson, M. M. (1975). Tables of Rate and Equilibrium Constants of Heterolytic Organic Reactions. Moscow: VINITI.
1.1.
1974
Karelson, M. M.; Palm, V.A. (1974). Hydrogen Bond Energy in Ice I Calculated by the Method of Electrostatic Interactions Between the Partial Charges. Organic Reactivity, 11, 667−678.
1.1.
1974
Karelson, M. M.; Palm, V. A.; Hiob, R.; Haldna, Ü. L. (1974). Ionization Mechanism of Strong Acids. Trichloroacetic, 2,4,6-Trinitrobenzoic, and Picric Acids in Aqueous Sulphuric Acid. Organic Reactivity, 11, 239−258.
1.1.
1974
Koppel, I.; Karelson, M.; Palm, V. (1974). Common Scale of Inductive Constants s * for Neutral and Charged Substituents. Organic Reactivity, 11, 101−120.
1.1.
1974
Palm, V. A.; Karelson, M. M. (1974). New Model for Solutions of Electrolytes. Organic Reactivity, 11, 263−268.
1.2.
1974
Karelson, M. M. (1974). Description of the Ionic Hydration with the Help of the Model of Interacting Partial Charges in Molecules. Organic Reactivity, 11, 679−684.
1.1.
1973
Karelson, M. M.; Haldna, Ü. L.; Palm, V. A. (1973). Relationship between Equivalent Conductivity of Complexes of Proton with Oxonium Bases and Their Molecular Size. Organic Reactivity, 10, 163−174.
1.1.
1973
Karelson, M. M.; Palm, V. A.; Haldna, Ü. L. (1973). Differential-Conductometric Investigation of Hammett Indicator 2,4-Dinitroaniline. Organic Reactivity, 10, 323−331.
1.1.
1973
Karelson, M. M.; Palm, V. A.; Haldna, Ü. L. (1973). Investigation of Complexing of Nitrosubstituted Benzenes with Proton in Aqueous Solutions of Sulfuric Acid by Differential Conductometry. Organic Reactivity, 10, 307−322.
1.1.
1973
Koppel, I.; Karelson, M.; Palm, V. (1973). Demonstration of the Universality of the Constant a * of Inductive Interaction. Organic Reactivity, 10, 497−514.
1.1.
1973
Palm, V. A.; Nummert, V. M.; Püssa, T. O.; Karelson, M. M.; Koppel, I. A. (1973). On Electrostatic Contribution to Polar Effects of Charged Substituents and Nature of Primary Salt Effect. Organic Reactivity, 10, 223−242.
1.1.
1972
Karelson, M.; Palm, V. A.; Haldna, Ü. L. (1972). Experimental Proof of the Constancy of Hydrogen Ion Equivalent Conductivity in System H2SO4 - H2O and the Ground of Differential Conductometric Method of Investigation of Protolytic Equilibria. Organic Reactivity, 9, 831−846.
1.2.
1972
Rodima, T. K.; Karelson, M. M.; Haldna, Ü. L.; Koppel, I. A. (1972). Relative Basicity Parameters of Aqueous Sulphuric and Perchloric Acids. Organic Reactivity, 9, 543−552.

Tööstusomand

17.09.2020

Mati Karelson

https://etis.ee/CV/Mati_Karelson/eng
27.12.1948
737 5255
502 1519
mati.karelson@ut.ee

Career

Institutions and positions
22.11.2005–...   
Tartu Ülikool, Professor of Molecular Technology (1,00)
01.09.2004–31.10.2005   
University of Tartu, Faculty of Physics and Chemistry, Institute of Chemical Physics, Senior Research Fellow extraordinarius (0,20)
01.01.2004–31.12.2014   
Tallinn University of Technology , Faculty of Science, Department of Chemistry, Chair of Molecular Technology; Professor (0.20)
01.01.1999–31.12.2002   
Centre of Strategic Competence,University of Tartu, Director
01.01.1996–31.12.2014   
University of Florida, Adjunct Professor
01.01.1992–31.12.2004   
Professor of Theoretical Chemistry, University of Tartu
01.01.1988–31.12.1992   
Laboratory of Chemical Kinetics and Catalysis, University of Tartu, Head
01.01.1985–31.12.1988   
Tartu State University, Laboratory of Chemical Kinetics and Catalysis, Head of sector
01.01.1975–31.12.1985   
Laboratory of Chemical Kinetics and Catalysis, Tartu State University, Senior research fellow
01.01.1972–31.12.1975   
Junior & senior research fellow, Tartu State University
 
 
Education
1967–1972   
Tartu State University
 
 
R&D related managerial and administrative work
2007−...   
Estonian Academy of Sciences, Member
2006−...   
Member, International Academy of Mathematical Chemistry
1999−...   
Member, American Chemical Society
1990−...   
Member, International Society of Quantum Biology and Pharmacology
2007−2012   
Advisory Board, The President of Estonia
2005−2014   
Advisor on R&D, Prime Minister of Estonia

Qualifications

Academic degrees
Mati Karelson, Doctor's Degree, 1975, (sup) Viktor Palm, Proverka primenimosti elektrostaticheskih modelei v organicheskoi himii (Applicability of electrostatic models in organic chemistry), University of Tartu.
 
 
Honours & awards
2014, Mati Karelson, Ostwald Medal
2008, Mati Karelson, Honorary Citizen, City of Tartu
2006, Mati Karelson, White Star order of Republic of Estonia (III class)
2002, Mati Karelson, Medal of Tartu
2001, Mati Karelson, National Science Prize
1996, Mati Karelson, Honorary Fellow, Florida Center of Hetrocyclic Compounds
 
 
Fields of research
ETIS CLASSIFICATION: 4. Natural Sciences and Engineering; 4.11. Chemistry and Chemical Technology; SPECIFICATION: theoretical chemistry and molecular engineering
ETIS CLASSIFICATION: 4. Natural Sciences and Engineering; 4.11. Chemistry and Chemical Technology
 
 

Projects in progress

Completed projects

Dissertations under supervision

Supervised dissertations

Publications

Category
Year
Publication
 
1.1.
2019
Selberg, Simona; Blokhina, Dania; Aatonen, Maria; Koivisto, Pertti; Siltanen, Antti; Mervaala, Eero; Kankuri, Esko; Karelson, Mati (2019). Discovery of Small Molecules that Activate RNA Methylation through Cooperative Binding to the METTL3-14-WTAP Complex Active Site. Cell Reports, 26 (13), 3762−3777.10.1016/j.celrep.2019.02.100.
1.1.
2018
Ivanova, L.; Tammiku-Taul, J.; Sidorova, Y.; Saarma, M.; Karelson,M. (2018). Small-Molecule Ligands as Potential GDNF Family Receptor Agonists. ACS Omega, 3 (1), 1022−1030.10.1021/acsomega.7b01932.
1.1.
2018
Ivanova, Larisa; Tammiku-Taul, Jaana; García-Sosa, Alfonso T.; Sidorova, Yulia; Saarma, Mart; Karelson, Mati (2018). Molecular Dynamics Simulations of the Interactions between Glial Cell Line-Derived Neurotrophic Factor Family Receptor GFRα1 and Small-Molecule Ligands. ACS Omega, 3 (9), 11407−11414. DOI: 10.1021/acsomega.8b01524.
1.1.
2018
Ivanova, Larisa; Karelson, Mati; Dobchev, Dimitar; (2018). Identification of Natural Compounds against Neurodegenerative Diseases Using In Silico Techniques. Molecules, 23 (8), 1847.10.3390/molecules23081847.
1.1.
2017
Sidorova, Y.A.; Bespalov, M.M., Wong, A.W.; Kambur, O.; Jokinen, V.; Lilius, T.O.; Suleymanova, I.; Karelson, G.; Rauhala, P.V.; Karelson, M., Osborne, P.B.; Keast, J.R.; Kalso, E.A.; Saarma M. (2017). A novel small molecule GDNF receptor RET agonist, BT13, promotes neurite growth from sensory neurons in vitro and attenuates experimental neuropathy in the rat. Frontiers in Pharmacology, 8 (365), 1−18.10.3389/fphar.2017.00365.
1.1.
2017
Dowaidar, Moataz; Regberg, Jakob; Dobchev, Dimitar A.; Lehto, Tonis; Hallbrink, Mattias; Karelson, Mati; Langel, Ülo (2017). Refinement of a Quantitative Structure-Activity Relationship Model for Prediction of Cell-Penetrating Peptide Based Transfection Systems. International Journal of Peptide Research and Therapeutics, 23 (1), 91−100.10.1007/s10989-016-9542-8.
1.1.
2016
Dobchev, Dimitar; Karelson, Mati (2016). Have artificial neural networks met expectations in drug discovery as implemented in QSAR framework? Expert Opinion on Drug Discovery, 11 (7), 627−639.10.1080/17460441.2016.1186876.
1.1.
2016
Pillai, G.G.; Mederos, L.; Panda, C.S.; Gronski, A.; Burk, P.; Hall, C.D.; Katritzky, A.R.; Tämm, K.; Karelson, M. (2016). Robust Modeling and Scaffold Hopping: Case Study based on HIV Reverse Transcriptase Inhibitors Type-1 Data. Medicinal Chemistry, 16 (2), 513−526.10.2174/1573406411666151005110141.
1.1.
2016
Tammiku-Taul, J.; Park, R.; Jaanson, K.; Luberg, K.; Dobchev, D. A.; Kananovich, D.; Noole, A.; Mandel, M.; Kaasik, A.; Lopp, M.; Timmusk, T.; Karelson, M. (2016). Indole-like Trk receptor antagonists. European Journal of Medicinal Chemistry, 121, 541−552. DOI: 10.1016/j.ejmech.2016.06.003.
1.1.
2016
Das, P.K.; Puusepp, L.; Varghese, F.S.; Utt, A.; Ahola, T.; Kananovich, D.G.; Lopp, M.; Merits, A.; Karelson, M. (2016). Design and validation of novel chikungunya virus protease inhibitors. Antimicrobial Agents and Chemotherapy, 60 (12), 7382−7395. DOI: 10.1128/AAC.01421-16.
3.1.
2016
Karelson, Mati; Dobchev, Dimitar (2016). QSAR of Heterocyclic Compounds in Large Descriptor Spaces. In: Eric Scriven; Christopher Ramsden (Ed.). Advances in Heterocylic Chemistry (237−273). Elsevier.
1.1.
2015
Mutso, M.; Nikonov, A.; Pihlak, A.; Žusinaite, E.; Viru, L.; Selyutina, A.; Reintamm, T.; Kelve, M.; Saarma, M.; Karelson, M.; Merits, A. (2015). RNA interference-guided targeting of hepatitis C virus replication with antisense locked nucleic acid-based oligonucleotides containing 8-oxo-dG modifications. PLoS ONE, 10 (6), xUNSP e0128686. DOI: 10.1371/journal.pone.0128686.
1.1.
2015
Pillai, Girinath G.; Sikk, Lauri; Tamm, Tarmo; Karelson, Mati; Burk, Peeter; Tamm, Kaido. (2015). Theoretical Modeling of HPV: QSAR and Novodesign with Fragment Approach. Current Computer Aided-Drug Design, 10 (4), 303−314.10.2174/1574886309666141126145756.
3.1.
2015
Hällbrink, Mattias; Karelson, Mati (2015). Prediction of Cell-Penetrating peptides. In: Methods in molecular biology (Clifton, N.J.) (39−58).. Springer.
5.2.
2015
Kahn, Iiris; Lomaka, Andre; Karelson, Mati (2015). In Silico Approach to Finding New Scaffolds for LRRK2 Inhibition. Abstracts: European Pharma Summit, Berlin (Germany), May 5-8, 2015. https://www.gtcbio.com/europeanpharma/2015/,.
5.2.
2015
Tammiku-Taul, J.; Dobchev, D. A.; Karelson, M.; Timmusk, T.; Park, R.; Jaanson, K.; Luberg, K.; Kananovich, D.; Noole, A.; Kanger, T.; Lopp, M. (2015). Fragment-based QSAR Approach for Novel Indole-like TRKA Receptor Antagonist. 8th International Symposium on Computational Methods in Toxicology and Pharmacology Integrating Internet Resources (CMTPI-2015), Chios, Greece, June 21-25. in Book of Abstracts: p. 68.
1.1.
2014
Regberg, Jakob; Srimanee, Artita; Erlandsson, Mikael; Sillard, Rannar; Dobchev, Dimitar; Karelson, Mati; Langel, Ülo (2014). Rational design of a series of novel amphipathic cell-penetrating peptides. International Journal of Pharmaceutics, 464 (1-2), 111−116. DOI: 10.1016/j.ijpharm.2014.01.018.
1.1.
2014
Kananovich, D.G.; Reino, A.; Ilmarinen, K.; Rõõmusoks, M.; Karelson, M.; Lopp, M. (2014). A General Approach to the Synthesis of 5-S-functionalized Pyrimidine Nucleosides and their Analogues. Organic & Biomolecular Chemistry, 12, 5634−5644.10.1039/C4OB00597J.
1.1.
2014
Kahn, I.; Lomaka, A.; Karelson, M. (2014). Topological Fingerprints as an Aid in Finding Structural Patterns for LRRK2 Inhibition. Molecular Informatics, 33 (4), 269−275.10.1002/minf.201300057.
1.1.
2014
Dobchev, D.; Pillai, G.; Karelson, M. (2014). In Silico Machine Learning Methods in Drug Development. Current Topics in Medicinal Chemistry, 14 (16), 1913−1922.10.2174/1568026614666140929124203.
1.1.
2014
Dobchev, Dimitar A.; Pillai, Girinath G.; Karelson, M. (2014). Machine-Learning Metods in Drug Development. Current Topics in Medicinal Chemistry, 14 (16), 1913−1922.
5.2.
2014
Tammiku-Taul, J.; Karelson, M.; Dobchev, D. A. (2014). Fragment-based QSAR for the Prediction of Novel TrkA Inhibitors. 16th International Workshop on Quantitative Structure-Activity Relationship in Environmental and Health Sciences (QSAR 2014), Milan, Italy, 16-20 June. 170.
5.2.
2014
Kananovich, D.G.; Reino, A.; Ilmarinen, K.; Rõõmusoks, M.; Karelson, M.; Lopp, M. (2014). A general approach to the synthesis of 5-S-functionalized pyrimidine nucleosides. BOS 2014 - International Conference on Organic Synthesis. 77.
1.1.
2013
Dobchev, D. A.; Tulp, I.; Karelson, G.; Tamm, T.; Tämm, K.; Karelson, M. (2013). Subchronic Oral and Inhalation Toxicities: a Challenging Attempt for Modeling and Prediction. Molecular Informatics, 32, 793−801.10.1002/minf.201300033.
5.2.
2013
Tammiku-Taul, J.; Karelson, M.; Dobchev, D. A. (2013). Fragment-based QSAR for the Prediction of Novel Trk Inhibitors. XIV European Symposium of Organic Reactivity (ESOR XIV), Prague, Czech Republic, September 1-6. in Book of Abstracts: p. 181.
1.1.
2012
Oliferenko, A.A.; Tian, F.F.; Karelson, M. ; Katritzky, A.R. (2012). Prediction of peptide IMS cross sections from extended molecular connectivity. International Journal of Mass Spectrometry, 314, 1−5.10.1016/j.ijms.2011.10.006.
1.1.
2012
Karelson, M.; Dobchev, D.A.; Karelson, G.; Tamm, T.; Tämm, K.; Nikonov, A.; Mutso, M.; Merits, A. (2012). Fragment-based development of HCV protease inhibitors for the treatment of hepatitis C. Current Computer - Aided Drug Design, 8 (1), 55−61.10.2174/157340912799218516.
5.1.
2012
Sidorova, Y.A.; Bespalov, M.M.; Karelson, M.; Saarma, M. (2012). Small Molecular Weight ARTN Mimetic for the Treatment of Neuropathic Pain. Cell Transplantation, 21 (4), 792−792.
1.1.
2011
Karelson, M.; Dobchev, D. (2011). Using artificial neural networks to predict cell-penetrating compounds. Expert Opinion on Drug Discovery, 6 (8), 783−796.
1.1.
2011
Katritzky, A.R.; Stoyanova-Slavova, I.B.; Tämm, K.; Tamm, T.; Karelson, M. (2011). Application of the QSPR Approach to the Boiling Points of Azeotropes. Journal of Physical Chemistry A, 115 (15), 3475−3479.10.1021/jp104287p.
3.2.
2011
Karelson, M.;Koppel, I.A.;Leito, I.;Kaljurand, M.;Samel, N.;Lopp, M.;Pehk, T. (2011). Chemistry in Estonia-Review and Outlook. In: Engelbrecht, J. (Ed.). Research in Estonia. Present and Future (319−345). . Tallinn: Estonian Academy of Sciences.
6.2.
2011
Karelson, Mati; Tõldsepp, Aarne (2011). Keemia. Üldine ja orgaaniline keemia gümnaasiumile. Tallinn: Koolibri.
1.1.
2010
Dobchev, D. A.; Mäger, I.; Tulp, I.; Karelson, G.; Tamm, T.; Tämm, T.; Jänes, J.; Langel, Ü.; Karelson, M. (2010). Prediction of Cell-Penetrating Peptides Using Artificial Neural Networks. Current Computer - Aided Drug Design, 6 (2), 79−89.
1.1.
2010
Katritzky, A.R.; Kasemets, K.; Slavov, S.; Radzvilovits, M.; Tämm, K.; Karelson, M. (2010). Estimating the toxicities of organic chemicals in activated sludge process. Water Research, 44 (8), 2451−2460.10.1016/j.watres.2010.01.009.
1.1.
2010
Katritzky, A.; Kuanar, M.; Slavov, S.; Hall, C.; Karelson, M.; Kahn, I.; Dobchev, D. (2010). Quantitative Correlations of Physical and Chemical Properties with Chemical Structure; Utility for Prediction. Chemical Reviews, 110 (10), 5714−5789. DOI: 10.1021/cr900238d.
1.1.
2010
Martin, D.; Karelson, M. (2010). The Quantitative Structure Activity Relationships for Predicting HIV Protease Inhibition by Substituted Fullerenes. Letters in Drug Design and Discovery, 7 (8), 587−595.
1.1.
2010
Katritzky, Alan R.; Slavov, Svetoslav H.; Stoyanova-Slavova, Iva B.; Karelson, Mati (2010). Correlation of the Photolysis Half-Lives of Polychlorinated Dibenzo-p-dioxins and Dibenzofurans with Molecular Structure. Journal of Physical Chemistry A, 114 (7), 2684−2688.10.1021/jp910470e.
1.2.
2010
Katritzky, A.R.; Radzvilovits, M.; Slavov, S.; Kasemets, K.; Tamm, K.; Karelson, M. (2010). Quantitative structure-activity relationship modeling of bioconcentration factors of polychlorinated biphenyls. Toxicological and Environmental Chemistry, 92 (7), 1233−1247.
1.2.
2010
Karelson, M.; Dobchev, D.; Karelson, G.; Tamm, T.; Tämm, K.; Nikonov, A.; Mutso, M.; Merits, A. (2010). Fragment based Development and Comparison of HCV Protease Inhibitors for Treatment of Hepatitis C. Journal of Medicinal Chemistry, 1.
1.1.
2009
Karelson, M.; Karelson, G.; Tamm, T.; Tulp, I.; Jänes, J.; Tämm, K.; Lomaka, A.; Savchenko, D.; Dobchev, D.A. (2009). QSAR study of pharmacological permeabilities. Arkivoc, 2, 218−238.
1.1.
2009
Katritzky, A. R.; Slavov, S. H.; Stoyanova-Slavova, I. S.; Kahn, I.; Karelson, M. (2009). Quantitative Structure–Activity Relationship (QSAR) Modeling of EC50 of Aquatic Toxicities for Daphnia magna. Journal of Toxicology and Environmental Health Part A: Current Issues, 72 (19), 1181−1190.
1.1.
2009
Katritzky, A. R.; Slavov, S.; Radzvilovits, M.; Stoyanova-Slavova, I.; Karelson, M. (2009). Computational Chemistry Approaches for Understanding how Structure Determines Properties. Zeitschrift für Naturforschung B - a Journal of Chemical Sciences, 64 (6), 773−777.
1.1.
2009
Katritzky, A. R.; Ren, Yueying; S., Svetoslav H.; Karelson, M. (2009). A comparative QSAR study of SVM and PPR in the correlation of lithium cation basicities. Collection of Czechoslovak Chemical Communications, 74 (1), 217−241. DOI: 10.1135/cccc2008191.
1.1.
2009
Katritzky, A. R.; Pacureanu, L. M.; Slavov, S. H.; Dobchev, D. A.; Shah, D.O.; Karelson, M. (2009). QSPR study of the first and second critical micelle concentrations of cationic surfactants. Computers & Chemical Engineering, 33 (1), 321−332. DOI: 10.1016/j.compchemeng.2008.09.011.
1.1.
2008
Katritzky, A.R.; Pacureanu, L.M.; Slavov, S.H.; Dobchev, D.A.; Karelson, M. (2008). QSPR Study of Critical Micelle Concentrations of Nonionic Surfactants. Industrial & Engineering Chemistry Research, 47 (23), 9687−9695.
1.1.
2008
Katritzky, A.; Dobchev, D.; Slavov, S.; Karelson, M. (2008). The Legitimate Utilization of Large Descriptor pools for QSPR/QSAR Models. Journal of Chemical Information and Modeling, 48 (11), 2207−2213. DOI: 10.1021/ci8002073.
1.1.
2008
Katritzky, A. R.; Slavov, S. H.; Dobchev, D.A.; Karelson, M. (2008). QSAR modeling of the antifungal activity against Candida albicans for a diverse set of organic compounds. Bioorganic & Medicinal Chemistry, 16 (14), 7055−7069.
1.1.
2008
Katritzky, A.R.; Kuanar, M.; Stoyanova-Slavova, I.B.; Slavov, S. H.; Dobchev, D.A.; Karelson, M.; Acree, W.E., Jr. (2008). Quantitative structure-property relationship studies on Ostwald solubility and partition coefficients of organic solutes in ionic liquids. Journal of Chemical and Engineering Data, 53 (5), 1085−1092.
1.1.
2008
Karelson, M; Dobchev, D; Tamm, T; Tulp, I; Jänes, J; Tämm, K; Lomaka, A; Savchenko, D; Karelson, G (2008). Correlation of Blood-Brain Penetration and Human Serum Albumin Binding with Theoretical Descriptors. Arkivoc, xvi, 38−60.
1.1.
2008
Katritzky, A.R.; Dobchev, D.A.; Stoyanova-Slavova, I.B.; Kuanar, M.; Bespalov, M.M.; Karelson, M. ; Saarma, M. (2008). Novel computational models for predicting dopamine interactions. Experimental Neurology, 211 (1), 150−171.
1.1.
2008
Käärik, M.; Arulepp, M.; Karelson, M.; Leis, J. (2008). The effect of graphitization catalyst on the structure and porosity of SiC derived carbons. Carbon, 46 (12), 1579−1587.
1.1.
2008
Colomboa, A.; Benfenati, E.; Karelson, M.; Maran, U. (2008). The proposal of architecture for chemical splitting to optimize QSAR models for aquatic toxicity. Chemosphere, 72 (5), 772−780. DOI: 10.1016/j.chemosphere.2008.03.016.
1.1.
2008
Martin, D.; Sild, S.; Maran, U.; Karelson, M. (2008). The Quantitative Structure Property Relationship for the Polarizability of Polyaromatic Hydrocarbons and Fullerenes. The Journal of Physical Chemistry C, 112 (13), 4785−4790. DOI: 10.1021/jp7100368.
1.1.
2007
Hétenyi, Csaba; Maran, Uko; García-Sosa, Alfonso T.; Karelson, Mati (2007). Structure-based calculation of drug efficiency indices. Bioinformatics, 23 (20), 2678−2685. DOI: 10.1093/bioinformatics/btm431.
1.1.
2007
Katritzky, A. R.; Pacureanu, L.; Dobchev, D.; Karelson, M. (2007). QSPR modeling of hyperpolarizabilities. Journal of Molecular Modeling, 13 (9), 951−963.
1.1.
2007
Martin, D.; Maran, U.; Sild, S.; Karelson, M. (2007). QSPR Modelling of Solubility of Polyaromatic Hydrocarbons and Fullerene in 1-Octanol and n-Heptane. The Journal of Physical Chemistry B, 111 (33), 9853− 9857.
1.1.
2007
Katritzky, A.R.; Pacureanu, L.; Dobchev, D.; Karelson, M. (2007). QSPR Study of Critical Micelle Concentration of Anionic Surfactants Using Computational Molecular Descriptors. Journal of Chemical Information and Modeling, 47 (3), 782−793.
1.1.
2007
Katritzky, A. R.; Slavov, S.H.; Dobchev, D.A.; Karelson, M. (2007). QSPR modeling of UV absorption intensities. Journal of Computer-Aided Molecular Design, 21 (7), 371−377.
1.1.
2007
Katritzky, A.R.; Slavov, S.; Dobchev, D.A.; Karelson, M. (2007). Rapid QSPR model development technique for prediction of vapor pressure of organic compounds. Computers & Chemical Engineering, 31 (9), 1123−1130.
1.1.
2007
Katritzky, A. R.; Slavov, S.; Dobchev, D.A.; Karelson, M. (2007). Comparison Between 2D and 3D-QSAR Approaches to Correlate Inhibitor Activity for a Series of Indole Amide Hydroxamic Acid. QSAR & Combinatorial Science, 26 (3), 333−345.
1.2.
2007
Katritzky, A. R.; Stoyanova-Slavova, I. B.; Dobchev, D. A.; Karelson, M. (2007). QSPR modeling of flash points: An update. Journal of Molecular Graphics and Modelling, 26, 2, 529−536.
5.1.
2007
Bespalov, M. M.; Hetenyi, C.:; Turnova, S.; Hienola, A.; Sidorova, Y.; Rauvala, H.; Karelson, M.; Saarma, M. (2007). GDNF receptors as a drug target for neural repair. Cell Transplantation, 16 (3), 313−314.
6.2.
2007
Karelson, M.; Tõldsepp, A. (2007). Keemia - Orgaaniline keemia gümnaasiumile. Koolibri.
1.1.
2006
Katritzky, A.R.; Pacureanu, L.; Slavov, S.; Dobchev, D.A.; Karelson, M. (2006). QSAR study of antiplatelet agents. Bioorganic & Medicinal Chemistry, 14 (22), 7490−7500. DOI: 10.1016/j.bmc.2006.07.022.
1.1.
2006
Katritzky, Alan R.; Kuanar, Minati; Dobchev, Dimitar A.; Vanhoecke, Barbara W. A.; Karelson, Mati; Parmar, Virinder S.; Stevens, Christian V.; Bracke, Marc E. (2006). QSAR modeling of anti-invasive activity of organic compounds using structural descriptors. Bioorganic & Medicinal Chemistry, 14 (4), 6933−6939.
1.1.
2006
Karelson, M.; Dobchev, D. A.; Kulshyn, O. V.; Katritzky, A. (2006). Neural Networks Convergence Using Physicochemical Data. Journal of Chemical Information and Modeling, 46, 1891−1897.
1.1.
2006
Katritzky, A.R.; Pacureanu, L.M.; Dobchev, D.A.; Fara, D.C.; Duchowicz, P.R.; Karelson, M. (2006). QSAR modeling of the inhibition of Glycogen Synthase Kinase-3. Bioorganic & Medicinal Chemistry, 14 (14), 4987−5002.
1.1.
2006
Katritzky, A.R.; Kuanar, M.; Slavov, S.; Dobchev, D.A.; Fara, D.C.; Karelson, M.; Acree, W.E.; Solov'ev, V.P.; Varnek, A. (2006). Correlation of blood-brain penetration using structural descriptors. Bioorganic & Medicinal Chemistry, 14 (14), 4888−4917.
1.1.
2006
Katritzky, AR.; Dobchev, DA.; Karelson, M. (2006). Physical, chemical, and technological property correlation with chemical structure: The potential of QSPR. Zeitschrift für Naturforschung B - a Journal of Chemical Sciences, 61 (4), 373−384.
1.1.
2006
Sild, Sulev; Maran, Uko; Lomaka, Andre; Karelson, Mati (2006). Open Computing Grid for Molecular Science and Engineering. Journal of Chemical Information and Modeling, 46 (3), 953−959. DOI: 10.1021/ci050354f.
1.1.
2006
Katritzky, A. R.; Dobchev, D. A.; Tulp, I.; Karelson, M.; Carlson, D. A. (2006). QSAR Study of Mosquito Repellents Using Codessa Pro. Bioorganic & Medicinal Chemistry Letters, 16 (18), 2306−2311.
1.1.
2006
Katritzky, A. R.; Dobchev, D. A.; Fara, D. C.; Hur, E.; Tämm, K.; Kurunczi, L.; Karelson, M.; Varnek, A.; Solov'ev, V. P. (2006). Skin Permeation Rate as a Function of Chemical Structure. Journal of Medicinal Chemistry, 49 (11), 3305−3314. DOI: 10.1021/jm051031d.
1.1.
2006
Katritzky, AR.; Kulshyn, OV.; Stoyanova-Slavova, I.; Dobchev, DA.; Kuanar, M.; Fara, DC.; Karelson, M. (2006). Antimalarial activity: A QSAR modeling using CODESSA PRO software. Bioorganic & Medicinal Chemistry, 14 (7), 2333−2357.
1.1.
2006
Dobchev, DA.; Karelson, M (2006). Reparameterized Austin Model 1 for quantitative structure-property relationships in liquid media. Journal of Molecular Modeling, 12 (4), 503−512. DOI: 10.1007/s00894-005-0080-0.
1.1.
2006
Svetlitski, R.; Lomaka, A.; Karelson, M. (2006). QSPR modelling of lanthanide-organic complex stability constants. Separation Science and Technology, 41 (1), 197−216.
1.1.
2006
Hetenyi, C.; Paragi, G.; Maran, U.; Timar, Z.; Karelson, M.; Penke, B. (2006). Combination of a modified scoring function with two-dimensional descriptors for calculation of binding affinities of bulky, flexible ligands to proteins. Journal of the American Chemical Society, 128 (4), 1233−1239.
3.2.
2006
Karelson, Mati; Maran, Uko (2006). Teoreetilisest keemiast molekulaartehnoloogiani [From theoretical chemistry to molecular technology]. Ilmar Koppel; Peeter Saari (Toim.). Teadusmõte Eestis: Täpisteadused (169−172).. Tallinn: Estonian Academy of Sciences.
5.2.
2006
Tulp, I.; Tämm, K.; Burk, P.; Trummal, A.; Koppel, I.A.; Karelson, M.; Maran, U. (2006). The quantum chemical modeling of solvent effect in the QSPR analysis of pKa of phenols in the H2O and DMSO. The 12th International Workshop on Quantitative Structure-Activity Relationships in Environmental Toxicology; 2006; France.
1.1.
2005
Katritzky, A.R.; Kuanar, M.; Fara, D.C.; Karelson, M.; Acree, W.E.; Solovev, V.P.; Varnek, A. (2005). QSAR modeling of blood : air and tissue : air partition coefficients using theoretical descriptors. Bioorganic & Medicinal Chemistry, 13 (23), 6450−6463.
1.1.
2005
Katritzky, AR.; Fara, DC.; Kuanar, M.; Hur, E.; Karelson, M (2005). The classification of solvents by combining classical QSPR methodology with principal component analysis. Journal of Physical Chemistry A, 109 (45), 10323−10341.
1.1.
2005
Katritzky, AR.; Dobchev, DA.; Fara, DC.; Karelson, M. (2005). QSAR studies on 1-phenylbenzimidazoles as inhibitors of the platelet-derived growth factor. Bioorganic & Medicinal Chemistry, 13 (24), 6598−6608. DOI: 10.1016/j.bmc.2005.06.067.
1.1.
2005
Kahn, I.; Fara, D.; Karelson, M.; Maran, U.; Andersson, PL. (2005). QSPR treatment of the soil sorption coefficients of organic pollutants. Journal of Chemical Information and Modeling, 45 (1), 94−105.
1.1.
2005
Katritzky, AR.; Jain, R.; Lomaka, A.; Petrukin, R.; Karelson, M.; Visser, AE.; Rogers, RD. (2005). Correlation of the melting points of potential ionic liquids (imidazolium bromides and benzimidazolium bromides) using the CODESSA Program (vol 42, pg 225, 2002). Journal of Chemical Information and Modeling, 45 (2), 533−534.
1.1.
2005
Tamm, T.; Tamm, J.; Karelson, M. (2005). Complexes of oligopyrrole dications with inorganic anions: a comparative theoretical HF/post-HF study. Synthetic Metals, 149 (1), 47−52.
1.1.
2005
Katritzky, Alan R.; Dobchev, Dimitar A.; Hur, Evrim; Fara, Dan C.; Karelson, Mati (2005). QSAR treatment of drugs transfer into human breast milk. Bioorganic & Medicinal Chemistry, 13 (5), 1623−1632. DOI: 10.1016/j.bmc.2004.12.015.
1.1.
2004
Katritzky, AR.; Fara, DC.; Yang, HF.; Tamm, K.; Tamm, T.; Karelson, M. (2004). Quantitative measures of solvent polarity. Chemical Reviews, 104 (1), 175−198.
1.1.
2004
Katritzky, AR.; Fara, DC.; Yang, HF.; Karelson, M.; Suzuki, T.; Solov'ev, VP.; Varnek, A. (2004). Quantitative structure-property relationship modeling of beta-cyclodextrin complexation free energies. Journal of Chemical Information and Computer Sciences, 44 (2), 529−541.
1.1.
2004
Katritzky, AR.; Fara, DC.; Karelson, M. (2004). QSPR of 3-aryloxazolidin-2-one antibacterials. Bioorganic & Medicinal Chemistry, 12 (11), 3027−3035.
1.1.
2004
Katritzky, AR.; Kuanar, M.; Fara, DC.; Karelson, M.; Acree, WE. (2004). QSPR treatment of rat blood : air, saline : air and olive oil: air partition coefficients using theoretical molecular descriptors. Bioorganic & Medicinal Chemistry, 12 (17), 4735−4748.
1.1.
2004
Tämm, K.; Fara, DC.; Katritzky, AR.; Burk, P.; Karelson, M. (2004). A quantitative structure-property relationship study of lithium cation basicities. Journal of Physical Chemistry A, 108 (21), 4812−4818.
3.1.
2004
Mazzatorta, P.; Benfenati, E.; Schuller, B.; Romberg, M.; McCourt, D.; Dubitzky, W.; Sild, S.; Karelson, M.; Papp, A.; Bagyi, I.; Darvas, F. (2004). OpenMoIGRID: Molecular science and engineering in a grid context. PDPTA '04: PROCEEDINGS OF THE INTERNATIONAL CONFERENCE ON PARALLEL AND DISTRIBUTED PROCESSING TECHNIQUES AND APPLICATIONS, 1-3: International Conference on Parallel and Distributed Processing Techniques and Applications; Las Vegas, NV; JUN 21-24, 2004. Ed. Arabnia, H.R. USA: CSREA Press, 775−779.
1.1.
2003
Katritzky, AR.; Kirichenko, K.; Ji, Y.; Steel, PJ.; Karelson, M. (2003). Syntheses of 3-hydroxymethyl-2,3-dihydrobenzofurans and 3-hydroxymethylbenzofurans. Arkivoc, 49−61.
1.1.
2003
Katritzky, AR.; Oliferenko, P.; Oliferenko, A.; Lomaka, A.; Karelson, M. (2003). Nitrobenzene toxicity: QSAR correlations and mechanistic interpretations. Journal of Physical Organic Chemistry, 16 (10), 811−817.
1.1.
2003
Hetenyi, C.; Maran, U.; Karelson, M. (2003). A comprehensive docking study on the selectivity of binding of aromatic compounds to proteins. Journal of Chemical Information and Computer Sciences, 43 (5), 1576−1583.
1.1.
2002
Lucic, B.; Basic, I.; Nadramija, D.; Milicevic, A.; Trinajstic, N.; Suzuki, T.; Petrukhin, R.; Karelson, M.; Katritzky, AR. (2002). Correlation of liquid viscosity with molecular structure for organic compounds using different variable selection methods. Arkivoc, 45−59.
1.1.
2002
Hiob, R.; Karelson, M. (2002). QSPR models derived for the kinetic data of the gas-phase homolysis of the carbon-methyl bond. Computers & Chemistry, 26 (3), 237−243.
1.1.
2002
Tamm, T.; Tamm, J.; Karelson, M. (2002). Theoretical study of the effect of counterions on the structure of pyrrole oligomers. International Journal of Quantum Chemistry, 88 (2), 296−301.
1.1.
2002
Sild, S.; Karelson, M. (2002). A general QSPR treatment for dielectric constants of organic compounds. Journal of Chemical Information and Computer Sciences, 42 (2), 360−367.
1.1.
2002
Katritzky, AR.; Petrukhin, R.; Perumal, S.; Karelson, M.; Prakash, I.; Desai, N. (2002). A QSPR study of sweetness potency using the CODESSA program. Croatica Chemica Acta, 75 (2), 475−502.
1.1.
2002
Fitch, WL.; McGregor, M.; Katritzky, AR.; Lomaka, A.; Petrukhin, R.; Karelson, M. (2002). Prediction of ultraviolet spectral absorbance using quantitative structure-property relationships. Journal of Chemical Information and Computer Sciences, 42 (4), 830−840.
1.1.
2002
Andersson, PL.; Maran, U.; Fara, D.; Karelson, M.; Hermens, JLM. (2002). General and class specific models for prediction of soil sorption using various physicochemical descriptors. Journal of Chemical Information and Computer Sciences, 42 (6), 1450−1459.
1.1.
2002
Katritzky, AR.; Oliferenko, A.; Lomaka, A.; Karelson, M. (2002). Six-membered cyclic ureas as HIV-1 protease inhibitors: A QSAR study based on CODESSA PRO approach. Bioorganic & Medicinal Chemistry Letters, 12 (23), 3453−3457.
1.1.
2002
Katritzky, AR.; Lomaka, A.; Petrukhin, R.; Jain, R.; Karelson, M.; Visser, AE.; Rogers, RD. (2002). QSPR correlation of the melting point for pyridinium bromides, potential ionic liquids. Journal of Chemical Information and Computer Sciences, 42 (1), 71−74.
1.1.
2002
Katritzky, AR.; Jain, R.; Lomaka, A.; Petrukhin, R.; Karelson, M.; Visser, AE.; Rogers, RD. (2002). Correlation of the melting points of potential ionic liquids (imidazolium bromides and benzimidazolium bromides) using the CODESSA program. Journal of Chemical Information and Computer Sciences, 42 (2), 225−231.
1.1.
2002
Sak, K.; Järv, J.; Karelson, M. (2002). 'Strain effect' descriptors for ATP and ADP derivatives with modified phosphate groups. Computers & Chemistry, 26 (4), 341−346.
1.1.
2002
Katritzky, A.; Fara, D.; Petrukhin, R.; Tatham, D.; Maran, U.; Lomaka, A.; Karelson, M. (2002). The Present Utility and Future Potential for Medicinal Chemistry of QSAR/QSPR with Whole Molecule Descriptors. Current Topics in Medicinal Chemistry, 2(12), 1333-1356. DOI: 10.2174/1568026023392922.
1.2.
2002
Hiob, R.; Karelson, M. (2002). Quantitative Relationship between Rate Constants of the Gas-Phase Homolysis of N-N, O-O and N-O Bonds and Molecular Descriptors. Journal of Molecular Design, 1, 193−202.
5.2.
2002
Strandberg, M.; Idla, K.; Karelson, M. (2002). Electrically conductive polymers based conductive yarns and textiles. XXVIII Eesti keemiapäevad : teaduskonverentsi ettekannete teesid = 28th Estonian Chemistry Days : abstracts of scientific conference: XXVIII Eesti Keemiapäevad, 21.-22. nov. 2002.
1.1.
2001
Leis, J.; Karelson, M. (2001). A QSPR model for the prediction of the gas-phase free energies of activation of rotation around the N-C(O) bond. Computers & Chemistry, 25 (2), 171−176.
1.1.
2001
Katritzky, AR.; Jain, R.; Lomaka, A.; Petrukhin, R.; Maran, U.; Karelson, M. (2001). Perspective on the relationship between melting points and chemical structure. Crystal Growth & Design, 1 (4), 261−265.
1.1.
2001
Ignatz-Hoover, F.; Petrukhin, R.; Karelson, M.; Katritzky, AR. (2001). QSRR correlation of free-radical polymerization chain-transfer constants for styrene. Journal of Chemical Information and Computer Sciences, 41 (2), 295−299.
1.1.
2001
Lomaka, A.; Karelson, M. (2001). A pivot algorithm for generating lowest energy structures of peptides. Chemical Physics Letters, 346, 322−328.
1.1.
2001
Katritzky, AR.; Petrukhin, R.; Tatham, D.; Basak, S.; Benfenati, E.; Karelson, M.; Maran, U. (2001). Interpretation of quantitative structure-property and -activity relationships. Journal of Chemical Information and Computer Sciences, 41 (3), 679−685.
1.1.
2001
Katritzky, AR.; Petrukhin, R.; Jain, R.; Karelson, M. (2001). QSPR analysis of flash points. Journal of Chemical Information and Computer Sciences, 41 (6), 1521−1530.
1.2.
2001
Karelson, M.; Lomaka, A. (2001). Quantum-chemical modeling of the tautomeric equilibria of modified anionic nucleic acid bases. Arkivoc, III, 51−62.
3.2.
2001
Karelson, M. (2001). Theoretical treatment of solvent effects on electronic and vibrational spectra of compounds in condensed media. In: Wypych, G. (Ed.) Handbook of Solvents (607−647).. Toronto: ChemTec Publishing.
6.2.
2001
Karelson, Mati; Lukason, Anneli; Tõldsepp, Aarne (2001). Keemia IX klassile. Anorgaanilised ja orgaanilised ained. Tallinn: Koolibri.
6.2.
2001
Karelson, Mati; Lukason, Anneli; Tõldsepp, Aarne (2001). Keemia. Anorgaanilised ja orgaanilised ained. Tallinn: Koolibri.
1.1.
2000
Katritzky, AR.; Maran, U.; Lobanov, VS.; Karelson, M. (2000). Structurally diverse quantitative structure-property relationship correlations of technologically relevant physical properties. Journal of Chemical Information and Computer Sciences, 40 (1), 1−18.
1.1.
2000
Katritzky, AR.; Chen, K.; Wang, YL.; Karelson, M.; Lucic, B.; Trinajstic, N.; Suzuki, T.; Schuurmann, G. (2000). Prediction of liquid viscosity for organic compounds by a quantitative structure-property relationship. Journal of Physical Organic Chemistry, 13 (1), 80−86.
1.1.
2000
Karelson, M.; Sild, S.; Maran, U. (2000). Non-linear QSAR treatment of genotoxicity. Molecular Simulation, 24, 229−242.
1.1.
2000
Yamamoto, S.; Diercksen, GHF.; Karelson, M. (2000). An ab initio CI study of electronic spectra of substituted free-base porphyrins. Chemical Physics Letters, 318 (6), 590−596.
1.1.
2000
Hiob, R.; Karelson, M. (2000). Quantitative relationship between rate constants of the gas-phase homolysis of C-X bonds and molecular descriptors. Journal of Chemical Information and Computer Sciences, 40 (4), 1062−1071.
2.1.
2000
Karelson, M. (2000). Molecular Descriptors in QSAR/QSPR. New York: John Wiley & Sons Ltd.
1.1.
1999
Maran, U.; Karelson, M.; Katritzky, AR. (1999). A comprehensive QSAR treatment of the genotoxicity of heteroaromatic and aromatic amines. Quantitative Structure-Activity Relationships, 18 (1), 3−10.
1.1.
1999
Karelson, M.; Perkson, A. (1999). QSPR prediction of densities of organic liquids. Computers & Chemistry, 23 (1), 49−59.
1.1.
1999
Tamm, T.; Tamm, J.; Karelson, M. (1999). A quantum-mechanical study of oxidized oligopyrroles. International Journal of Quantum Chemistry, 71 (1), 101−109.
1.1.
1999
Ignatz-Hoover, F.; Katritzky, AR.; Lobanov, VS.; Karelson, M. (1999). Insights into sulfur vulcanization from QSPR quantitative structure-property relationships studies. Rubber Chemistry and Technology, 72 (2), 318−333.
1.1.
1999
Sak, K.; Karelson, M.; Jarv, J. (1999). Modeling of the amino acid side chain effects on peptide conformation. Bioorganic Chemistry, 27 (6), 434−442.
1.1.
1999
Lucic, B.; Trinajstic, N.; Sild, S.; Karelson, M.; Katritzky, AR. (1999). A new efficient approach for variable selection based on multiregression: Prediction of gas chromatographic retention times and response factors. Journal of Chemical Information and Computer Sciences, 39 (3), 610−621.
1.1.
1999
Katritzky, AR.; Tamm, T.; Wang, YL.; Sild, S.; Karelson, M. (1999). QSPR treatment of solvent scales. Journal of Chemical Information and Computer Sciences, 39 (4), 684−691.
1.1.
1999
Katritzky, AR.; Tamm, T.; Wang, YL.; Karelson, M. (1999). A unified treatment of solvent properties. Journal of Chemical Information and Computer Sciences, 39 (4), 692−698.
1.1.
1999
Karelson, M.; Maran, U.; Wang, YL.; Katritzky, AR. (1999). QSPR and QSAR models derived using large molecular descriptor spaces. A review of CODESSA applications. Collection of Czechoslovak Chemical Communications, 64 (10), 1551−1571.
1.1.
1999
Menziani, MC.; Montorsi, M.; De Benedetti, PG.; Karelson, M. (1999). Relevance of theoretical molecular descriptors in quantitative structure-activity relationship analysis of alpha 1-adrenergic receptor antagonists. Bioorganic & Medicinal Chemistry, 7 (11), 2437−2451.
1.1.
1999
Leis, J.; Klika, KD.; Pihlaja, K.; Karelson, M. (1999). Dynamic processes in N-acylated 1,2-dihydro-2,2,4-trimethylbenzo(h)quinoline: A comparative study by NMR spectroscopy and quantum chemistry. Tetrahedron, 55 (16), 5227−5238.
1.1.
1998
Katritzky, AR.; Lobanov, VS.; Karelson, M. (1998). Normal boiling points for organic compounds: Correlation and prediction by a quantitative structure-property relationship. Journal of Chemical Information and Computer Sciences, 38 (1), 28−41.
1.1.
1998
Katritzky, AR.; Shipkova, PA.; Qi, M.; Burton, RD.; Watson, CH.; Eyler, JR.; Karelson, M. (1998). Cation tagging for monitoring gas phase reactions. Electrospray FTICR/MS study of ester pyrolysis. International Journal of Mass Spectrometry, 175, 149−157.
1.1.
1998
Leis, J.; Karelson, M.; Schiemenz, GP. (1998). Stereochemistry of arylamides - 1. NMR spectra of some N-(1-naphthyl)amides. ACH-Models in Chemistry, 135, 157−171.
1.1.
1998
Leis, J.; Maran, U.; Schiemenz, GP.; Karelson, M. (1998). Stereochemistry of arylamides - 2. AM1 SCF and SCRF quantum-chemical modelling of some N-(1-naphthyl) amides. ACH-Models in Chemistry, 135, 173−181.
1.1.
1998
Katritzky, AR.; Mu, L.; Karelson, M. (1998). Relationships of critical temperatures to calculated molecular properties. Journal of Chemical Information and Computer Sciences, 38 (2), 293−299.
1.1.
1998
Katritzky, AR.; Sild, S.; Lobanov, V.; Karelson, M. (1998). Quantitative structure-property relationship (QSPR) correlation of glass transition temperatures of high molecular weight polymers. Journal of Chemical Information and Computer Sciences, 38 (2), 300−304.
1.1.
1998
Maran, U.; Katritzky, AR.; Karelson, M. (1998). Theoretical study of aminoalkylation in the Mannich reaction of furan with methyleneimminium salt. International Journal of Quantum Chemistry, 67 (6), 359−366.
1.1.
1998
Sak, K.; Karelson, M.; Jarv, J. (1998). Quantum chemical modelling of the effect of proline residues on peptide conformation. International Journal of Quantum Chemistry, 66 (5), 391−396.
1.1.
1998
Menziani, MC.; De Benedetti, PG.; Karelson, M. (1998). Theoretical descriptors in quantitative structure - Affinity and selectivity relationship study of potent N4-substituted arylpiperazine 5-HT1(Alpha) receptor antagonists. Bioorganic & Medicinal Chemistry, 6 (5), 535−550.
1.1.
1998
Katritzky, AR.; Wang, YL.; Sild, S.; Tamm, T.; Karelson, M. (1998). QSPR studies on vapor pressure, aqueous solubility, and the prediction of water-air partition coefficients. Journal of Chemical Information and Computer Sciences, 38 (4), 720−725.
1.1.
1998
Katritzky, AR.; Burton, RD.; Qi, MN.; Shipkova, PA.; Watson, CH.; Dega-Szafran, Z.; Eyler, JR.; Karelson, M.; Maran, U.; Zerner, MC. (1998). Fourier transform ion cyclotron resonance mass spectrometry and theoretical studies of gas phase S(N)2 nucleophilic substitution reactions at sp(3)-carbon atoms. Journal of the Chemical Society-Perkin Transactions 2, 4, 825−833.
1.1.
1998
Katritzky, AR.; Sild, S.; Karelson, M. (1998). General quantitative structure-property relationship treatment of the refractive index of organic compounds. Journal of Chemical Information and Computer Sciences, 38 (5), 840−844.
1.1.
1998
Katritzky, AR.; Sild, S.; Karelson, M. (1998). Correlation and prediction of the refractive indices of polymers by QSPR. Journal of Chemical Information and Computer Sciences, 38 (6), 1171−1176.
1.1.
1998
Oksman, P.; Pihlaja, K.; Fulop, F.; Huber, I.; Bernath, G.; Karelson, M.; Perkson, A. (1998). Electron impact mass spectrometric studies of 2-methyl, 2-phenyl, 2-(1-piperidyl), 2-(2/3/4-pyridyl), piperidino and pyrido[4,3-d]pyrimidin-4-ones. Rapid Communications in Mass Spectrometry, 12 (23), 1845−1858.
1.1.
1998
Katritzky, AR.; Karelson, M.; Sild, S.; Krygowski, TM.; Jug, K. (1998). Aromaticity as a quantitative concept. 7. Aromaticity reaffirmed as a multidimensional characteristic. Journal of Organic Chemistry, 63 (15), 5228−5231.
1.1.
1998
Leis, J.; Klika, KD.; Karelson, M. (1998). Solvent polarity effects on the E/Z conformational equilibrium of N-1-naphthylamides. Tetrahedron, 54 (26), 7497−7504.
1.1.
1997
Huibers, PDT.; Lobanov, VS.; Katritzky, AR.; Shah, DO.; Karelson, M. (1997). Prediction of critical micelle concentration using a quantitative structure-property relationship approach .2. Anionic surfactants. Journal of Colloid and Interface Science, 187 (1), 113−120.
1.1.
1997
Karelson, M. (1997). Quantum chemical treatment of molecules in condensed disordered media. Advances in Quantum Chemistry, 28, 141−157.
1.1.
1997
Katritzky, AR.; Karelson, M.; Lobanov, VS. (1997). QSPR as a means of predicting and understanding chemical and physical properties in terms of structure. Pure and Applied Chemistry, 69 (2), 245−248.
1.1.
1997
Maran, U.; Karelson, M.; Pakkanen, TA. (1997). A gas phase ab initio study of the Menshutkin reaction. Theochem-Journal of Molecular Structure, 397, 263−272.
1.1.
1997
Katritzky, AR.; Mu, L.; Karelson, M. (1997). QSPR treatment of the unified nonspecific solvent polarity scale. Journal of Chemical Information and Computer Sciences, 37 (4), 756−761.
1.1.
1997
Katritzky, AR.; Maran, U.; Karelson, M.; Lobanov, VS. (1997). Prediction of melting points for the substituted benzenes: A QSPR approach. Journal of Chemical Information and Computer Sciences, 37 (5), 913−919.
3.1.
1997
Karelson, M. (1997). Molecular Properties and Spectra in Solution. In: Wilson, S.; Diercksen, G.H.F. (_EditorsAbbr). Problem Solving in Computational Molecular Science (353−387).. Dordrecht: Kluwer Academic Publishers. (NATO ASI Series C: Mathematical and Physical Sciences; 500).
3.1.
1997
Karelson, M.; Diercksen, G. H. F. (1997). Models for Simulating Molecular Properties in Condensed Systems. In: Wilson, S.; Diercksen, G.H.F. (_EditorsAbbr). NATO ASI Series (215−248).. Dordrecht: Kluwer Academic Publishers. (NATO ASI Series C: Mathematical and Physical Sciences; 500).
1.1.
1996
Leis, J.; Pihlaja, K.; Karelson, M. (1996). Synthesis of 1-phenyl-3,4-dimethylphosphole, dimer of 1-phenyl-3,4-dimethylphosphole-1-oxide and 1-phenyl-3,4-dimethyl-2,5-dihydrophosphole-1-oxide. Zhurnal Organicheskoi Khimii, 32 (3), 446−448.
1.1.
1996
Katritzky, AR.; Lobanov, VS.; Karelson, M.; Murugan, R.; Grendze, MP.; Toomey, JE. (1996). Comprehensive descriptors for structural and statistical analysis .1. Correlations between structure and physical properties of substituted pyridines. Revue Roumaine de Chimie, 41, 851−867.
1.1.
1996
Katritzky, AR.; Rachwal, P.; Law, KW.; Karelson, M.; Lobanov, VS. (1996). Prediction of polymer glass transition temperatures using a general quantitative structure-property relationship treatment. Journal of Chemical Information and Computer Sciences, 36 (4), 879−884.
1.1.
1996
Karelson, M.; Lobanov, VS.; Katritzky, AR. (1996). Quantum-chemical descriptors in QSAR/QSPR studies. Chemical Reviews, 96 (3), 1027−1043.
1.1.
1996
Katritzky, AR.; Mu, L.; Karelson, M. (1996). A QSPR study of the solubility of gases and vapors in water. Journal of Chemical Information and Computer Sciences, 36 (6), 1162−1168.
1.1.
1996
Huibers, PDT.; Lobanov, VS.; Katritzky, AR.; Shah, DO.; Karelson, M. (1996). Prediction of critical micelle concentration using a quantitative structure-property relationship approach .1. Nonionic surfactants. Langmuir, 12 (6), 1462−1470.
1.1.
1996
Katritzky, AR.; Karelson, M.; Wells, AP. (1996). Aromaticity as a quantitative concept .6. Aromaticity variation with molecular environment. Journal of Organic Chemistry, 61 (5), 1619−1623.
1.1.
1996
Katritzky, AR.; Mu, L.; Lobanov, VS.; Karelson, M. (1996). Correlation of boiling points with molecular structure .1. A training set of 298 diverse organics and a test set of 9 simple inorganics. Journal of Physical Chemistry, 100 (24), 10400−10407.
1.1.
1996
Karelson, M.; Maran, U.; Katritzky, AR. (1996). Theoretical study of the keto-enol tautomerism in aqueous solutions. Tetrahedron, 52 (34), 11325−11328.
1.1.
1996
Katritzky, AR.; Shipkova, PA.; Qi, M.; Nichols, DA.; Burton, RD.; Watson, CH.; Eyler, JR.; Tamm, T.; Karelson, M.; Zerner, MC. (1996). Study of radical merostabilization by electrospray FTICR/MS. Journal of the American Chemical Society, 118 (47), 11905−11911.
1.1.
1996
Maran, U.; Karelson, M.; Katritzky, A.R. (1996). A comparative AM1 and ab initio study of the intramolecular proton transfer in tautomeric organic compounds. International Journal of Quantum Chemistry, 60 (8), 1765−1773.
5.1.
1996
Huibers, PDT.; Lobanov, VS.; Shah, DO.; Katritzky, AR.; Karelson, M. (1996). Predicting surfactant critical micelle concentration from structure. Abstracts of Papers of the American Chemical Society, 212, 42−COLL.
5.1.
1996
Karelson, M. (1996). Use of semiempirical quantum-chemical molecular descriptors in QSAR/QSPR. Abstracts of Papers of the American Chemical Society, 211, 154−COMP.
1.1.
1995
Jurimae, T.; Strandberg, M.; Karelson, M.; Calais, JL. (1995). A semiempirical study of heterocycle oligomers and polymers in different dielectric media. International Journal of Quantum Chemistry, 54 (6), 369−379.
1.1.
1995
Katritzky, AR.; Lobanov, VS.; Karelson, M. (1995). Qspr - the correlation and quantitative prediction of chemical and physical-properties from structure. Chemical Society Reviews, 24 (4), 279.
1.1.
1995
Karelson, M.; Pihlaja, K.; Tamm, T.; Uri, A.; Zerner, MC. (1995). Uv-visible spectra of some nitrosubstituted porphyrins. Journal of Photochemistry and Photobiology A: Chemistry, 85, 119−126.
1.1.
1994
Karelson, M.; Katritzky, AR. (1994). Am1 and mndo self-consistent reaction field calculations of substituent effects in different dielectric media. ACH-Models in Chemistry, 131, 415−433.
1.1.
1994
Oksman, P.; Stajer, G.; Pihlaja, K.; Karelson, M. (1994). Electron-impact ionization mass-spectrometry and intramolecular cyclization in 2-substituted pyrimidin-4(3h)-ones. Journal of the American Society for Mass Spectrometry, 5 (2), 113−119.
1.1.
1994
Diercksen, GHF.; Karelson, M.; Tamm, T.; Zerner, MC. (1994). Multicavity scrf calculation of ion hydration energies. International Journal of Quantum Chemistry, 339−348.
1.1.
1994
Murugan, R.; Grendze, MP.; Toomey, JE.; Katritzky, AR.; Karelson, M.; Lobanov, V.; Rachwal, P. (1994). Predicting physical-properties from molecular-structure. Chemtech, 24 (6), 17−23.
1.1.
1994
Katritzky, AR.; Ignatchenko, ES.; Barcock, RA.; Lobanov, VS.; Karelson, M. (1994). Prediction of gas-chromatographic retention times and response factors using a general quantitative structure-property relationship treatment. Analytical Chemistry, 66 (11), 1799−1807.
1.1.
1994
Maran, U.; Pakkanen, TA.; Karelson, M. (1994). Semiempirical study of the solvent effect on the menshutkin reaction. Journal of the Chemical Society-Perkin Transactions 2, 12, 2445−2452.
1.1.
1994
Karelson, M.; Zerner, M.C. (1994). A comparative semiempirical study of pyrrole and phosphole oligomers. Chemical Physics Letters, 224, 213−218.
1.2.
1994
Jürimäe, T.; Strandberg, M.; Karelson, M. (1994). A Theoretical Study of Five-membered Heterocycle and Metallocycle Oligomers. Acta et commentationes Universitatis Tartuensis, 975, 15−28.
1.2.
1994
Tuulmets, A.; Karelson, M. (1994). Can the Inhibition of Grignard Reaction Consist the Capture of Free Radicals? The AM1 Calculation of Fukui's Reactivity Indices for Potential Radical Scavengers. Proceedings of the Estonian Academy of Sciences. Chemistry, 43, 51−54.
1.2.
1994
Strandberg, M.; Schiemenz, G. P.; Karelson, M. (1994). Theoretical Study of the Tautomerism of Substituted Azaphospholes. Proceedings of the Estonian Academy of Sciences. Chemistry, 43, 41−50.
1.3.
1994
Kahn, I.; Maran, U.; Karelson, M. (1994). Quantum-Chemical Modelling of the Solvatochromic Shift in Electronic Spectra. Acta et commentationes Universitatis Tartuensis, 975, 15−29.
1.1.
1993
Karelson, M.; Tamm, T.; Zerner, MC. (1993). Multicavity reaction field method for the solvent effect description in flexible molecular-systems. Journal of Physical Chemistry, 97 (46), 11901−11907.
1.1.
1993
Szafran, M.; Karelson, MM.; Katritzky, AR.; Koput, J.; Zerner, MC. (1993). Reconsideration of solvent effects calculated by semiempirical quantum chemical methods. Journal of Computational Chemistry, 14 (3), 371−377.
1.3.
1993
Katritzky, A. R.; Yannakopoulou, K.; Barczynski, P.; Szafran, M.; Karelson, M. M. (1993). Ionization and Conductivity of N-(Aminoalkyl)benzotriazoles in Nitromethane. Organic Reactivity, 31, 101−104.
1.1.
1992
Karelson, MM.; Zerner, MC. (1992). Theoretical treatment of solvent effects on electronic spectroscopy. Journal of Physical Chemistry, 96 (17), 6949−6957.
1.1.
1991
Rzepa, H. S.; Yi, M. Y.; Karelson, M. M.; Zerner, M. C. (1991). Geometry Optimisation at the Semiempirical Self-Consistent-Reaction-Field Level Using the AMPAC and MOPAC Programs. Journal of the Chemical Society-Perkin Transactions 2, 5, 635−637.
1.1.
1991
Katritzky, AR.; Karelson, M. (1991). Am1 calculations of reaction field effects on the tautomeric equilibria of nucleic-acid pyrimidine and purine-bases and their 1-methyl analogs. Journal of the American Chemical Society, 113 (5), 1561−1566.
1.1.
1991
Karelson, M.; Katritzky, AR.; Zerner, MC. (1991). Am1, pm3, and mndo calculations of radical formation energies in the gas-phase and in solution. Journal of Organic Chemistry, 56 (1), 134−137.
1.1.
1991
Rzepa, HS.; Yi, MY.; Karelson, MM.; Zerner, MC. (1991). Geometry optimization at the semiempirical self-consistent-reaction-field level using the ampac and mopac programs. Journal of the Chemical Society-Perkin Transactions 2, 5, 635−637.
1.1.
1991
Katritzky, AR.; Karelson, M.; Malhotra, N. (1991). Heterocyclic aromaticity. Heterocycles, 32 (1), 127−161.
1.1.
1991
Katritzky, AR.; Karelson, M.; Harris, PA. (1991). Prototropic tautomerism of heteroaromatic-compounds. Heterocycles, 32 (2), 329−369.
1.1.
1991
Vaartnou, M.; Karelson, M. (1991). Use of quantum-chemical reactivity indexes in the analysis of anion adsorption on bismuth in protic solvents. Soviet Electrochemistry, 27 (10), 1205−1208.
1.2.
1991
Burk, P.; Karelson, M. (1991). Self-Consistent Reaction Field of an Ionic Atmosphere. Proceedings of the Estonian Academy of Sciences. Chemistry, 40 (2), 118−121.
1.2.
1991
Burk, P.; Karelson, M. (1991). Critical Test of the Validity of ZDO Semiempirical Methods for Hydrogen-Bonded Systems. Proceedings of the Estonian Academy of Sciences. Chemistry, 40 (2), 104−117.
1.2.
1991
Tamm, T.; Karelson, M. (1991). Electronic and Solvent Effects in Disubstituted Benzenes: a Quantum-Chemical Investigation. Proceedings of the Estonian Academy of Sciences. Chemistry, 40, 122−128.
1.1.
1990
Karelson, MM.; Katritzky, AR.; Szafran, M.; Zerner, MC. (1990). A theoretical treatment of solvent effects on the tautomeric equilibria of 5-membered rings with 2 heteroatoms. Journal of the Chemical Society-Perkin Transactions 2, 1, 195−201.
1.1.
1990
Katritzky, AR.; Karelson, M. (1990). Importance of dipolar resonance structures in determining ground-state charge-distribution. Tetrahedron Letters, 31 (21), 2987−2990.
1.1.
1990
Karelson, M.; Zerner, MC. (1990). On the n-pi-star blue shift accompanying solvation. Journal of the American Chemical Society, 112 (25), 9405−9406.
1.1.
1990
Karelson, M.; Tamm, T.; Katritzky, AR.; Szafran, M.; Zerner, MC. (1990). Reaction field effects on the electronic-structure of carbon radical and ionic centers. International Journal of Quantum Chemistry, 37 (1), 1−13.
1.1.
1989
Karelson, M.; Tamm, T.; Katritzky, A. R.; Cato, S. J.; Zerner, M. C. (1989). M.O. Calculations Applicable to Condensed Phases: The Combination of Self-Consistent Reaction Field Theory with Semi-Empirical Quantum-Chemical Methods. Tetrahedron Computer Methodology, 2, 295−304.
1.1.
1989
Karelson, MM.; Katritzky, AR.; Szafran, M.; Zerner, MC. (1989). Quantitative predictions of tautomeric equilibria for 2-substituted, 3-substituted, and 4-substituted pyridines in both the gas-phase and aqueous-solutions - combination of am1 with reaction field-theory. Journal of Organic Chemistry, 54 (26), 6030−6034.
1.1.
1989
Tamm, T.; Karelson, M. (1989). Quantum-chemical investigation of the reaction field effects on the polar resonance in disubstituted ethylenes. Organic Reactivity, 26, 211−230.
1.1.
1988
Kuura, H.; Karelson, M. (1988). Amino-acid addition effects on the structure of tetraalkyl-ammonium halide aqueous-solutions. Organic Reactivity, 25, 387−398.
1.1.
1988
Katritzky, A.R.; Marson, C.M.; Palenik, G.; Koziol, A.E.; Luce, H.; Karelson, M.; Chen, B.C.; Brey, W. (1988). 2,4-dichloro-3-(dimethylaminomethylene)-1,4-cyclohexadiene-1,5-dicarboxaldehyde - X-raystructure, MNDO calculations, and rotational barriers of a stable non-aromatic tautomer of a penta-substituted benzene. Tetrahedron, 44 (11), 3209−3214.
1.1.
1987
Kuura, H.; Karelson, MM. (1987). Differential-conductometric study of the amino-acid additions on the conductivity of aqueous-electrolyte solutions. Organic Reactivity, 24 (3), 332−339.
1.1.
1986
Karelson, M. M. (1986). Structural Theory of Electrolyte-Solutions. 4. Temperature-Dependence of Activity-Coefficients of Strong Electrolytes in Aqueous Solutions. Organic Reactivity, 23 (4), 450−460.
1.1.
1986
Karelson, MM.; Katritzky, AR.; Zerner, MC. (1986). Reaction field effects on the electron-distribution and chemical-reactivity of molecules. International Journal of Quantum Chemistry, 521−527.
1.1.
1986
Karelson, MM. (1986). Structural theory of electrolyte-solutions. 4. Temperature-dependence of activity-coefficients of strong electrolytes in aqueous-solutions. Organic Reactivity, 23 (4), 450−460.
1.1.
1986
Karelson, MM.; Sepp, T. (1986). Structural theory of electrolyte-solutions. 5. Activity-coefficients of strong electrolytes in nonaqueous solutions. Organic Reactivity, 23 (4), 461−471.
1.1.
1986
Kuura, H.; Karelson, MM. (1986). Temperature effects on the differential conductometric measurements. Organic Reactivity, 23 (4), 472−481.
1.1.
1986
Katritzky, AR.; Faidallah, HM.; Luce, H.; Karelson, M.; Ford, GP. (1986). The electrophilic substitution of heteroaromatic-compounds. 53. The experimental orientation in the electrophilic substitution of 1-phenylpyridinium cations, and a theoretical treatment of electrophilic substitution orientations in n-phenylheterocycles. Heterocycles, 24 (9), 2545−2552.
1.1.
1986
Karelson, MM. (1986). The primary kinetic salt effect on interionic reactions. Organic Reactivity, 23 (2), 233−246.
1.1.
1986
Karelson, MM. (1986). The primary kinetic salt effect on the bolaform and zwitterion reactivity. Organic Reactivity, 23 (3), 353−369.
1.1.
1986
Karelson, MM. (1986). The primary salt effect on the dissociation of dicarboxylic-acids. Organic Reactivity, 23 (3), 338−352.
1.1.
1986
Katritzky, A.R.; Zerner, M.C.; Karelson, M.M. (1986). A quantitative assessment of the merostabilization energy of carbon-centered radicals. Journal of the American Chemical Society, 108 (23), 7213−7214.
1.1.
1985
Karelson, MM. (1985). Ion distribution in electrolyte-solutions. Organic Reactivity, 22 (3), 362−372.
1.1.
1985
Karelson, MM. (1985). Linear free-energy relationships of the ion-solvent interaction parameters. Organic Reactivity, 22 (3), 373−386.
1.1.
1985
Karelson, MM. (1985). Non - ideality of strong electrolyte-solutions. Organic Reactivity, 22 (4), 467−488.
1.1.
1985
Kuura, H.; Karelson, MM. (1985). Non-electrolyte effects on the structure of lithium-chloride solutions in isoamyl alcohol. Organic Reactivity, 22 (2), 220−228.
1.1.
1985
Karelson, MM. (1985). Primary salt effect on acid-base equilibria. Organic Reactivity, 22 (3), 387−402.
1.1.
1985
Karelson, MM.; Sepp, T. (1985). Structural theory of electrolyte-solutions. 3. Activity-coefficients of 1-2 and 2-1 electrolytes in aqueous-solutions. Organic Reactivity, 22 (3), 341−361.
1.1.
1985
Kuura, H.; Karelson, M.M. (1985). Non-electrolyte effects on the structure of ammonium rhodanide acetonitrile solutions. Organic Reactivity, 22 (2), 229−237.
1.1.
1984
Karelson, MM.; Kuura, H. (1984). Non-electrolyte effects on the structure of the lithium-chloride solutions in ethanol. 2. Aprotic-solvents. Organic Reactivity, 21 (3), 320−327.
1.1.
1984
Karelson, MM. (1984). The structural theory of electrolyte-solutions. 1. Introduction. Organic Reactivity, 21 (2), 160−179.
1.1.
1984
Karelson, MM.; Sepp, T. (1984). A structural theory of the electrolyte-solutions. 2. Activity-coefficients of 1-1 electrolytes in aqueous-solutions. Organic Reactivity, 21 (3), 328−356.
1.1.
1983
Karelson, MM. (1983). Abinitio self-consistent reaction field calculations. 3. Molecular-ions. Organic Reactivity, 20 (1), 132−145.
1.1.
1983
Karelson, M.M.; Kuura, H. (1983). Non-electrolyte effects on the structure of the lithium-chloride solutions in ethanol. Organic Reactivity, 20 (3), 397−404.
1.1.
1980
Karelson, M. (1980). Abinitio self-consistent reaction field calculations. 1. Method. Organic Reactivity, 17 (4), 357−365.
1.1.
1980
Karelson, M. (1980). Abinitio self-consistent reaction field calculations. 2. Dipolar molecules. Organic Reactivity, 17 (4), 366−382.
1.1.
1980
Karelson, M. (1980). Modified semi-empirical approach to the quantum chemical calculations of molecules. Organic Reactivity, 17 (1), 5−10.
1.2.
1979
Karelson, M. M. (1979). Influence of Organic Non-Electrolyte Additions to the Electrical Conductivity of Aqueous Strong Electrolyte Solutions. Teoreticheskaya i Eksperimentalnaya Khimiya, 15, 80−81.
1.1.
1978
Karelson, M. M.; Palm, V. A. (1978). New Model of Electrical Conductivity of Aqueous Strong Electrolyte Solutions. Teoreticheskaya i Eksperimentalnaya Khimiya, 14, 781−787.
1.1.
1977
Haldna, UL.; Karelson, MM.; Oraste, LR. (1977). Differential conductometric evidence for complex-formation between weak bases and hydrated protons. Organic Reactivity, 14 (4), 500−506.
1.2.
1977
Karelson, M. (1977). Non-electrolyte effects on electric-conductivity of aqueous-solutions of strong electrolytes. 2. Conductivity in binary solvents. Organic Reactivity, 14 (1), 74−80.
1.2.
1977
Karelson, M. M. (1977). Non-Electrolyte Effects on the Electrical Conductivity of Aqueous Solutions of Strong Electrolytes II. Electrical Conductivity of Strong Electrolyte Binary Mixtures. Organic Reactivity, 14, 74−80.
3.3.
1977
Palm, V. A.; Tenno, T. A.; Koppel, I. A.; Hiob, R. J.; Koppel, J. B.; Karelson, M. M. (1977). Tables of Rate and Equilibrium Constants of Heterolytic Reactions. VINITI.
1.1.
1976
Karelson, M. (1976). Non-electrolyte effects on electric-conductivity of aqueous-solutions of strong electrolytes. 1. Differential-conductometric effect. Organic Reactivity, 13 (4), 530−535.
1.1.
1976
Koppel, I.; Paju, A.; Karelson, M.; Koppel, Y. (1976). Salt effects on uv-spectra of nitrobenzenes, phenolate-ions, nitromethane, acetone, and methyl-iodide. Organic Reactivity, 13 (4), 455−476.
1.1.
1975
Koppel, I.; Karelson, M. (1975). Structural Effects on the Acid-Base Interactions in the Gas Phase and in Solutions. Organic Reactivity, 12, 985−1010.
3.3.
1975
Palm, V. A.; Tenno, T. A.; Koppel, I. A.; Hiob, R. J.; Rodima, T. A.; Karelson, M. M. (1975). Tables of Rate and Equilibrium Constants of Heterolytic Organic Reactions. Moscow: VINITI.
1.1.
1974
Karelson, M. M.; Palm, V.A. (1974). Hydrogen Bond Energy in Ice I Calculated by the Method of Electrostatic Interactions Between the Partial Charges. Organic Reactivity, 11, 667−678.
1.1.
1974
Karelson, M. M.; Palm, V. A.; Hiob, R.; Haldna, Ü. L. (1974). Ionization Mechanism of Strong Acids. Trichloroacetic, 2,4,6-Trinitrobenzoic, and Picric Acids in Aqueous Sulphuric Acid. Organic Reactivity, 11, 239−258.
1.1.
1974
Koppel, I.; Karelson, M.; Palm, V. (1974). Common Scale of Inductive Constants s * for Neutral and Charged Substituents. Organic Reactivity, 11, 101−120.
1.1.
1974
Palm, V. A.; Karelson, M. M. (1974). New Model for Solutions of Electrolytes. Organic Reactivity, 11, 263−268.
1.2.
1974
Karelson, M. M. (1974). Description of the Ionic Hydration with the Help of the Model of Interacting Partial Charges in Molecules. Organic Reactivity, 11, 679−684.
1.1.
1973
Karelson, M. M.; Haldna, Ü. L.; Palm, V. A. (1973). Relationship between Equivalent Conductivity of Complexes of Proton with Oxonium Bases and Their Molecular Size. Organic Reactivity, 10, 163−174.
1.1.
1973
Karelson, M. M.; Palm, V. A.; Haldna, Ü. L. (1973). Differential-Conductometric Investigation of Hammett Indicator 2,4-Dinitroaniline. Organic Reactivity, 10, 323−331.
1.1.
1973
Karelson, M. M.; Palm, V. A.; Haldna, Ü. L. (1973). Investigation of Complexing of Nitrosubstituted Benzenes with Proton in Aqueous Solutions of Sulfuric Acid by Differential Conductometry. Organic Reactivity, 10, 307−322.
1.1.
1973
Koppel, I.; Karelson, M.; Palm, V. (1973). Demonstration of the Universality of the Constant a * of Inductive Interaction. Organic Reactivity, 10, 497−514.
1.1.
1973
Palm, V. A.; Nummert, V. M.; Püssa, T. O.; Karelson, M. M.; Koppel, I. A. (1973). On Electrostatic Contribution to Polar Effects of Charged Substituents and Nature of Primary Salt Effect. Organic Reactivity, 10, 223−242.
1.1.
1972
Karelson, M.; Palm, V. A.; Haldna, Ü. L. (1972). Experimental Proof of the Constancy of Hydrogen Ion Equivalent Conductivity in System H2SO4 - H2O and the Ground of Differential Conductometric Method of Investigation of Protolytic Equilibria. Organic Reactivity, 9, 831−846.
1.2.
1972
Rodima, T. K.; Karelson, M. M.; Haldna, Ü. L.; Koppel, I. A. (1972). Relative Basicity Parameters of Aqueous Sulphuric and Perchloric Acids. Organic Reactivity, 9, 543−552.

Industrial property

17.09.2020

Otsi projekti

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ProgrammLiikNumberNimiProjekti algusProjekti lõppVastutav täitjaAsutusFinantseerijapoolne rahastamine
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SFSF0140031s09Biomeditsiinilist ja keskkonnaturbelist huvi pakkuvate süsteemide modelleerimine arvutikeemia meetoditega01.01.200931.12.2014Mati KarelsonTallinna Tehnikaülikool, Matemaatika-loodusteaduskond0,00 EUR
MUULep522Elektrit juhtivatest tekstiilmaterjalidest prototüüpesemete valmistamine, I etapp01.04.200501.09.2007Marek StrandbergTallinna Tehnikaülikool; Tallinna Tehnikaülikool, Matemaatika-loodusteaduskond, Keemiainstituut, Molekulaartehnoloogia õppetool121 999,99 EUR
MUUV348Hajusarvutustel pohinev tarkvarasüsteem kiireks vähivastaste ühendite disainiks01.01.200731.12.2009Mati KarelsonTallinna Tehnikaülikool; Tallinna Tehnikaülikool, Matemaatika-loodusteaduskond, Keemiainstituut, Molekulaartehnoloogia õppetool167 141,62 EUR
MUULP1FY06252Indigo-tüüpi polümeeride süntees ja füüsikalised omadused15.12.200631.03.2007Mati KarelsonTartu Ülikool5 279,10 EUR
TKRLOTITIPPKeemilise bioloogia tippkeskus07.07.200831.08.2015Tanel TensonTartu Ülikool; Tartu Ülikool, Loodus- ja tehnoloogiateaduskond, Tartu Ülikooli Tehnoloogiainstituut5 597 382,18 EUR
SFSF_0182644As04Keerukate süsteemide molekulaardisain01.01.200431.12.2008Mati KarelsonTallinna Tehnikaülikool, Matemaatika-loodusteaduskond0,00 EUR
MUULLOFY08021Kinoliinamiidide ja -amiinide süntees01.02.200830.11.2008Mati KarelsonTartu Ülikool43 459,92 EUR
MUULP1FY07131Kinoliini derivatide süntees01.06.200730.11.2007Mati KarelsonTartu Ülikool30 038,47 EUR
MUUSFKKM06012/1Kõrge energiatihedusega keskkonnahoidlikud materjalid01.05.200731.01.2008Mati KarelsonTartu Ülikool35 151,41 EUR
MUULLOKT09176Magnetiliselt aktiivsete keemiliste ühendite süntees01.12.200915.01.2010Mati KarelsonTartu Ülikool12 782,33 EUR
MUULLOKT08058Magnetiliselt aktiivsetekeemiliste ühendite süntees01.04.200831.01.2009Mati KarelsonTartu Ülikool52 036,86 EUR
MUUSLOKT09080Merekaubanduses käideldavate ainete toksilisuse andmebaas (struktuurid ja omadused)01.06.200930.11.2009Mati KarelsonTartu Ülikool19 173,49 EUR
MUUSFKKM06012Merevees esinevate toksiliste ainete andmebaas, struktuurid ja omadused15.01.200515.07.2005Mati KarelsonTartu Ülikool43 459,92 EUR
MUULP1FY06253Modifitseeritud polünukleotiidide ja nende lantaniidkomplekside süntees01.01.200731.12.2007Mati KarelsonTartu Ülikool9 049,89 EUR
MUULep6023Modifitseeritud polünukleotiidide ning seonduvate tehisnukleaaside struktuur ja selle optimeerimine15.12.200630.04.2007Mati KarelsonTallinna Tehnikaülikool; Tallinna Tehnikaülikool, Matemaatika-loodusteaduskond, Keemiainstituut, Molekulaartehnoloogia õppetool9 586,75 EUR
TKSLTTI16143T (TK143)Molekulaarse Rakutehnoloogia Tippkeskus (TK143)01.01.201601.03.2023Tanel TensonTartu Ülikool, Loodus- ja täppisteaduste valdkond, tehnoloogiainstituut3 917 568,00 EUR
MUULep8006Molekulaarsete fragmentide deskriptorite mitteempiirilised arvutused01.01.200830.09.2008Mati KarelsonTallinna Tehnikaülikool; Tallinna Tehnikaülikool, Matemaatika-loodusteaduskond, Keemiainstituut, Molekulaartehnoloogia õppetool22 369,08 EUR
MUULLOKT12015/2N-alküülsulfonamiidide disain ja süntees01.04.201431.08.2014Mati KarelsonTartu Ülikool; Tartu Ülikool, Loodus- ja tehnoloogiateaduskond, Tartu Ülikooli Keemia Instituut52 000,00 EUR
SFSF0182644As04Nanotehnoloogiliste süsteemide molekulaardisain01.01.200431.12.2008Mati KarelsonTallinna Tehnikaülikool, Matemaatika-loodusteaduskond298 723,05 EUR
MUULLOKT11055Neublastiini agonistide disain01.04.201131.05.2011Mati KarelsonTartu Ülikool26 400,00 EUR
MUULOKT09157Nukleaas-lantanoidkomplekside süntees ja konjugeerimine oligonukleotiididega (projekti „Geenitehnoloogial põhinevate viirusevastaste ravimikandidaatide struktuuri optimeerimine“ (OLIGO-MOD) osa).01.06.200930.11.2009Mati KarelsonTartu Ülikool25 564,66 EUR
PUT; PUT_OPPUT582Peptiidide struktuur-omadus sõltuvused01.01.201531.12.2018Mati KarelsonTartu Ülikool, Loodus- ja täppisteaduste valdkond, keemia instituut223 680,00 EUR
2.1.1.LLTKT17058RNA-epigeneetiliste ensüümide terapeutilised ligandid16.01.201731.12.2021Mati KarelsonTartu Ülikool, Loodus- ja täppisteaduste valdkond, keemia instituut692 500,00 EUR