L. von Szentpaly M.A. Basel, Ph.D. Basel, D.Sc. Stuttgart Senior Lecturer (Physical) laszlo@uwimona.edu.jm

1) Molecular Modelling of Chemical Carcinogenesis with explicit inclusion of the B-DNA target structure. A new explanation for the absolute stereochemisty and shape dependence of carcinogenesis by polycyclic aromatic hydrocarbons has been published. For a review on "PAH Carcinogenicity: Theoretical Modelling and Experimental Facts" see:

• L.v.Szentpaly and R Ghosh "Polycyclic Aromatic Hydrocarbon Carcinogenicity: Experimental Facts and Theoretical Modelling" in Theoretical and Computational Chemistry, Vol.5 P. Politzer and Z. Maksic (Eds) Elsevier, Amsterdam, pp 446-500, 1998.

• L. v. Szentpaly and I.L. Shamovsky, "Modelling Intercalated PAH Metabolites: Explanation for the Bay Region Methyl Effect", International Journal of Quantum Chemistry; Quantum Biology Symposium, 22, 191-199, 1995.
• L. v. Szentpaly and I. L. Shamovsky,"A Molecular Mechanics Explanation for the Stereo and Shape Selectivity of B-DNA for Bay-Region Carcinogens", Molecular Pharmacology, 47, 624-629, 1995.
• L. v. Szentpaly and P. Schwerdtfeger, "Why are Arene Imines more Mutagenic than Arene Expoxides?", in Recent Advances in Chemistry and Molecular Biology of Cancer Research, Q. Dai. (Ed.) Springer, Berlin, pp 219-223, 1993.

2) The Nature of Chemical Bonds. Present activities and projects include:

• Universal potential energy curves and surfaces.
• Unification of the Pauling and Mulliken electronegativity concepts.
• Calculation of bond energies, enthalpies of formation and dipole moments of medium size molecules.
• Why are some alkaline earth dihalides bent?
• Simplified rules for the parametrization of molecular mechanics programs by transferable increments.

• L. v. Szentpaly, "Valence State Atoms in Molecules. 3. Transferable Vibrational Force Constants from Homonuclear Data", Journal of Physical Chemistry A 102, 10912-15,1998.

• G. R. Freeman, N. H. March and L. v. Szentpaly. "Universal Relations between Spectrosacopic Constants: A Chaotic/Fractal Regime in Anharmonicites", Journal of Molecular Structure (Theochem), 394, 11-13, 1997.

• L. v. Szentpaly, "Valence States and a Universal Potential Energy Curve for Covalent and Ionic Bonds", Chemistry Physics Letters, 245, 209-214, 1995.

• L. v. Szentpaly and I. L. Shamovsky, "Consistent Point Charges at the 18-Crown-6 Atoms from Correlated ab-initio Calculations", Journal of Molecular Structure (Theochem), 305, 249-260, 1994.

• L. v. Szentpaly, "Studies of Electronegativity Equalization. 1. Consistent Diatomic Partial Charges", Journal of Molecular Structure (Theochem), 223, 71-81, 1991.

3) Theoretical Studies of Energetics and Conformations of highly Flexible Molecules and Complexes. The Methods used range from Slow Cooling Monte Carlo to extensive Configuration Interaction calculations.

• L. v. Szentpaly, I. L. Shamovsky, R. Ghosh and M. Dakkouri, "Full ab-inito Conformational Spectrum of a ,a'-Diaminoacetone", Journal of Physical Chemistry A, 101, 3032-3037, 1997.

• L. v. Szentpaly, I. L. Shamovsky, R. Ghosh, V. E. Zubkus and E. E. Tornau,, "Computer Simulation Studies on b -Quinol Clarthrates with various Gases", Journal of Chemistry Physics, 101, 683-692, 1994.

• L. v. Szentpaly, I. L.Shamovsky, V. Nefedova and V. E. Zubkus, "A Slow Cooling Monte Carlo Conformational Space Study of 18-Crown-6 and its Complexes with Alkali Metal Cations", Journal of Molecular Structure, 308, 125-140, 1994.

4) Solvatochromism and Molecular Structure. Experimental and theoretical determination of the excited state dipole moments of purines, pyrimidines and other biologically interesting molecules. In collaboration with Drs Ghosh and Parkanyi (Florida Atlantic University).

• J. J. Aaron, M. D. Gaye, C. Parkanyi, C. Boniface, T W N Bieze, S. S. Atik, K Raghuveer, L.v. Szentpaly and R. Ghosh, "Solvent Effects on the Electronic Absorption and Fluorescence Spectra of Pteridines and Riboflavin", Pteridines 3, 153-163, 1992.

• C.Parkanyi, C. Boniface, J. J. Aaron, M. D. Gaye, L. v. Szentpaly, R. Ghosh and K. Raghuveer, "Electronic Absorption and Fluorescence Spectra and Excited Singlet-State Dipole Moments of Biologically Important Pyrimidines", Structural Chemistry, 3, 277-289, 1992.