Publications (available on request)
1. A Theoretical Investigation of Tautomeric Equilibria and Proton Transfer in
Isolated and Monohydrated Cytosine and Isocytosine Molecules
L. Gorb, Y. Podolyan, J. Leszczynski
J. Mol. Struct.-Theochem 1999, 487, 47-55.
2. Protonation of Nucleic Acid Bases. A Comprehensive Post-Hartree-Fock Study
of the Energetics and Proton Affinities
Y. Podolyan, L. Gorb, J. Leszczynski
J. Phys. Chem. A 2000, 104, 7346-7352.
3. An ab Initio Post-Hartree-Fock Comparative Study of 5-Azacytosine and
Cytosine and Their Dimers with Guanine
Y. Podolyan, Y.V. Rubin, J. Leszczynski
J. Phys. Chem. A 2000, 104, 9964-9970.
4. A Theoretical Investigation of Tautomeric Equilibria and Proton Transfer in
Isolated and Hydrated Thiocytosine
Y. Podolyan, L. Gorb, A. Blue, J. Leszczynski
J. Mol. Struct.-Theochem 2001, 549, 101-109.
5. An ab initio Post-Hartree-Fock Study of Vibrational Infrared Spectra of
5-Azacytosine and Cytosine
Y. Podolyan, Y. Rubin, J. Leszczynski
Int. J. Quantum Chem. 2001, 83, 203-212.
6. A Quantum-Dynamics Study of the Prototropic Tautomerism of Guanine and Its
Contribution to Spontaneous Point Mutations in Escherichia Coli
L. Gorb, Y. Podolyan, J. Leszczynski, W. Siebrand, A. Fernandez-Ramos, Z.
Smedarchina
Biopol. (Nuc. Acid Sci.) 2002, 61, 77-83.
7. Double-Proton Transfer in the Formamidine-Formamide Dimer. Post-Hartree-Fock
Gas-Phase and Aqueous Solution Study
Y. Podolyan, L. Gorb, J. Leszczynski
J. Phys. Chem. A 2002, 106, 12103-12109.
8. Nonempirical Analysis of the Catalytic Activity of the Molecular Environment
- Optimal Static and Dynamic Catalytic Fields for Double Proton Transfer in
Formamide-Formamidine Complex
P. Dziekonski, W.A. Sokalski, Y. Podolyan, J. Leszczynski
Chem. Phys. Lett. 2003, 367, 367.
9. Molecular Structure and Hydrogen Bonding in Polyhydrated Complexes of
Adenine: A DFT Study
O.S. Sukhanov, O.V. Shishkin, L. Gorb, Y. Podolyan, J. Leszczynski
J. Phys. Chem. B 2003, 107, 2846-2852.
10. Ab Initio Study of the Prototropic Tautomerism of Cytosine and Guanine and
Their Contribution to Spontaneous Point Mutations
Y. Podolyan, L. Gorb, J. Leszczynski
Int. J. Mol. Sci. 2003, 4, 410-421.
11. Double-Proton Transfer in Adenine-Thymine and Guanine-Cytosine Base Pairs. A
Post-Hartree-Fock ab Initio Study
L. Gorb, Y. Podolyan, P. Dziekonski, W.A. Sokalski, J. Leszczynski
J. Am. Chem. Soc. 2004, 126, 10119-10129.
12. Probing ab Initio MP2 Approach towards the Prediction of Vibrational Infrared
Spectra of DNA Base Pairs
Y. Podolyan, M.J. Nowak, L. Lapinski and J. Leszczynski
J. Mol. Struct. 2005, 744, 19-34.
13. Rare Tautomer Hypothesis Supported by Theoretical Studies: Ab Initio
Investigations of Prototropic Tautomerism in the N-Methyl-P Base
Y. Podolyan, L. Gorb, J. Leszczynski
J. Phys. Chem. A 2005, 109, 10445-10450.
14. A density functional theory study of
vibrational infrared spectra of N-methyl-P tautomers
Y. Podolyan, P. Lipkowski, J. Leszczynski
J. Mol. Struct. 2006, 792, 9-15.
15. Azabrendanes V. Synthesis and reactions
of stereoisomeric exo- and endo-5-aminomethylbicyclo[2.2.1]hept-2-ene-based
ureas
L.I. Kasyan, A.O. Kasyan, I.N. Tarabara, S.I. Okovytyy, E.A. Golodayeva, A.V.
Tokar, Y. Podolyan
Centr. Eur. J. Chem. 6, 2008, 161-174.
16. MaSK: A Visualization Tool for Teaching
and Research in Computational Chemistry
Y. Podolyan and J. Leszczynski
Int. J. Quantum Chem. 2009, 109, 8-16.
17. Common Pharmacophore Identification
Using Frequent Clique Detection Algorithm
Y. Podolyan and G. Karypis
J. Chem. Inf. Model. 2009, 49, 13-21.