Peamised uurimisvaldkonnad.

1. Kvantkeemia ja kvantbioloogia.
2. Kondenseeritud keskkondade kvantteooria.
3. Keemiliste ühendite reaktsioonivõime teooria.
4. Kvantitatiivsed struktuur-aktiivsus/omadus sõltuvused.
5. Keemiliste ühendite ja materjalide tehnoloogiliste omaduste ja protsesside modelleerimine.
6. Tehisintellekt keemias.
7. Keemiline informaatika.
8. Keemia tarkvara.
9. Andmebaasid.
10. Heterotsükliliste ühendite keemia.

Magistri- ja doktoriõppe raames toimuv teadustöö.

Publikatsioonide nimekiri (1972 - 2002).

2002

• 158. R. Hiob and M.Karelson, QSPR Models Derived for the Kinetic Data of the Gas-Phase Homolysis of the Carbon- Methyl Bond, Computers & Chemistry, 26, 237-243 (2002).
• 159. A.R. Katritzky, A. Lomaka, R. Petrukhin, R. Jain, M. Karelson and R. Rodgers, QSPR prediction of the melting point for the IL pyridinium bromides, J. Chem. Inf. Comput. Sci., 42, 71-74 (2002).
• 160. S. Sild and M. Karelson A General QSPR Treatment for Dielectric Constants of Organic Compounds J. Chem. Inf. Comput. Sci., 42, 360-367 (2002)
• 161. A.R. Katritzky, R. Jain, A. Lomaka, R. Petrukhin, M. Karelson and R. Rodgers, Correlation of Melting Points of Ionic Liquids (Imidazolium Bromides) using CODESSA program, J. Chem. Inf. Comput. Sci., 42, 225-231 (2002).
• 162. K. Sak, J. Järv and M. Karelson "Strain Effect" Descriptors for ATP and ADP Derivatives with Modified Phosphate Groups, Computers & Chemistry, 26, 341-346 (2002).
• 163. T. Tamm, J. Tamm, and M. Karelson A Theoretical Study of the Effect of Counter-Ions on the Structure of Pyrrole Oligomers, Int. J. Quant. Chem., 88, 296-301 (2002).
• 164. R. Hiob and M. Karelson Quantitative Relationship betweer Rate Constants of the Gas Phase Homolysis of N-N, O-O, and N-O Bonds and Molecular Descriptors Internet Electron. J. Mol. Des., 1, 193–202 (2002).
• 165. W.L. Fitch, M. McGregor, A.R. Katritzky, A. Lomaka, R. Petrukhin, and M. Karelson, Prediction of Ultraviolet Spectral Absorbance using Quantitative Structure-Property Relationships, J. Chem. Inf. Comput. Sci., 42, 830 -840, (2002).
• 166. B. Lucic, I. Basic, D. Nadramija, A. Milicevic, N. Trinajstic, T. Suzuki, R. Petrukhin, M. Karelson and A.R. Katritzky Correlation of Liquid Viscosity with Molecular Structure for Organic Compounds Using Different Variable Selection Methods ARKIVOC, IV, 45-59 (2002).
• 167. A.R. Katritzky, R. Petrukhin, S.Perumal, M. Karelson, I. Prakash and N. Desai, A QSPR Study of Sweetness Potency Using CODESSA Program, Croat. Chim. Acta., 75, 475-502 (2002).
• 168. A.R. Katritzky, D. Tatham, D. Fara, U. Maran, A. Lomaka, and M. Karelson, The Present Utility and Future Potential to Medicinal Chemistry of QSAR/QSPR with Whole Molecule Descriptors, Current Topics in Medicinal Chemistry, 2, 1269-1277 (2002).
• 169. M. Karelson Quantum-Chemical Descriptors in QSAR In: Computational Medicinal Chemistry and Drug Discovery, Eds. J.P. Tollenaere, P. Bultnick, H. De Winter and W. Langenaeker, Marcel Dekker, New York, 2002, in press.
• 170. A.R. Katritzky, A. Oliferenko, A. Lomaka, M. Karelson, Six-membered Cyclic Ureas as HIV-1 Protease Inhibitors. A QSAR Study Based on CODESSA-PRO Approach, Bioorg. Med. Chem. Lett., accepted (2002).
• 171. P.L. Andersson, U. Maran, D. Fara, M. Karelson, and J.L.M. Hermens, General and class specific models for prediction of soil sorption using various physico-chemical descriptors J. Chem. Inf. Comp. Sci., accepted (2002).
• 172. A.R. Katritzky, P. Oliferenko, A. Oliferenko, A. Lomaka, and M. Karelson, Nitrobenzene toxicity: QSAR correlations and mechanistic interpretations, Chemosphere, submitted (2002).
• 173. A. Lomaka, A.R. Katritzky, J. Fresco, and M. Karelson, Estimation of the Tautomeric Equilibria of Mutagenic Nucleic Acid Base Analogs by Quantum-Chemical Modeling, J. Comput. Chem, in preparation (2002).
• 174. D. Fara, I. Kahn, U. Maran, M. Karelson, P. Andersson, and J. Hermens, General QSAR Treatment of Soft Sorption Coefficients of Organic Pollutants Chemosphere, in preparation (2002).
• 175. A.R. Katritzky, D. Fara, H. Yang, T. Tamm, and M. Karelson, Quantitative Aspects of Solvent Polarity, J. Chem. Soc. Perkin Trans. 2, in preparation (2002).