Research Interests
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:
Selected Publications
- 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.
Selected Publications
- 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.
Selected publications
- 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).
Selected Publications
- 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.
Created and maintained by Dr.
Robert J. Lancashire,
The Department of Chemistry, University of the West
Indies,
Mona Campus, Kingston 7, Jamaica.
Created Feb 1995. Last modified 3rd June, 1999.
URL
http://wwwchem.uwimona.edu.jm:1104/chls.html