Paul G. Mezey Professor of Chemistry Computational, Theoretical & Mathematical Chemistry M.Sc.(Chem.), Ph.D. (Chem.) M.Sc. (Math.) University of Budapest D.Sc. University of Saskatchewan Office: Thorvaldson 278 Phone: (306) 966-4661 E-mail: mezey@sask.usask.ca

Research Interests

Fields of research: molecular modeling, molecular shape analysis, numerical shape codes, similarity measures, chirality measures, macromolecular and supramolecular quantum chemistry, ab initio quality electron densities for proteins, rigorous shape correlations in drug design and toxicological risk assessment, shape-selectivity in prebiotic systems and early life-forming molecules, computer-based molecular engineering, quantum chemistry of functional groups, holographic electron density theorems, exactly additive fuzzy density fragmentation methods, topology of molecular bodies, electron density - reactivity rules, potential energy surfaces, catchment regions of molecular structures, quantum chemistry of reaction mechanisms, the fundamental group of reaction mechanisms, new symmetry theorems, symmetry-deficiency measures, convexity theorems in nuclear charge space, quantum-chemical le Chatelier principle.

Representative Publications

1. P.G. Mezey, 1997. Quantum Chemistry of Macromolecular Shape, Internat. Rev. Phys. Chem., 16, 361-388.

2. P.G. Mezey, 1996. Functional Groups in Quantum Chemistry, Advances in Quantum Chemistry, 27, 163-222.

3. P.D. Walker and P.G. Mezey, 1994. Ab initio Quality Electron Densities for Proteins: A MEDLA Approach, J. Amer. Chem. Soc., 116, 12022-12032.

4. P.G. Mezey, 1993. "Shape in Chemistry: An Introduction to Molecular Shape and Topology", VCH Publishers, New York.

5. P.G. Mezey, 1987. "Potential Energy Hypersurfaces", Elsevier, Amsterdam.