Presentations

"New approaches to 3-D pharmacophore searches in virtual screening for bioactive molecules" (with G. Karypis), 234th ACS National Meeting, Boston, MA, August 19-23, 2007.
 

“Tautomeric Transitions in 2′-Deoxy-Guanosine-Monophosphate,” (with Dmytro Kosenkov, Leonid Gorb, Yevgeniy Podolyan), 14th Conference on Current Trends in Computational Chemistry, Jackson, MS, November 4-5, 2005.

“Modeling of Molecular Interactions in Selected Biomolecules,” (with Y.V. Rubin, M. Shukla, A.Y. Rubina), 1st International Symposium “Methods and Applications of Computational Chemistry,” Kharkiv, Ukraine, June 30-July 1, 2005.
 

"The Influence of Water on the Double–Proton Transfer in Methylated Guanine–Cytosine Base Pair. An ab Initio Study," (with L. Gorb, J. Leszczynski), 4th Southern School on Computational Chemistry, Orange Beach, AL, March 26-27, 2004.

"Comparison ab Initio Study of the Double-Proton Transfer in Methylated and Non-Methylated DNA Base Pairs," (with L. Gorb, J. Leszczynski), 12th Conference on Current Trends in Computational Chemistry, Jackson, MS, October 31-November 1, 2003.

"Ab Initio Study of the Rotation around the C=C Bond in Push-Pull Systems," (with P. Rattananakin, S. Saebø, and C.U. Pittman, Jr.), 12th Conference on Current Trends in Computational Chemistry, Jackson, MS, October 31-November 1, 2003.
 

“High-Level ab initio Comparison Study of the Hydrogen–Bonded Cyclic Complexes,” (with J. Leszczynski), 3rd Southern School on Computational Chemistry, Orange Beach, AL, March 28-29, 2003.

“Double Proton Transfer in DNA Base Pairs and Prototypic Complexes,” (with L. Gorb, J. Leszczynski), 3rd Southern School on Computational Chemistry, Orange Beach, AL, March 28-29, 2003.

“Double Proton Transfer in the DNA Base Pairs. Post-Hartree–Fock Gas-Phase and Aqueous Solution Study,” (with L. Gorb, J. Leszczynski), 11th Conference on Current Trends in Computational Chemistry, Jackson, MS, November 1-2, 2002.

“Dynamic Characteristics of the Active Site Environment,” (with P.K. Kedzierski, P. Dziekonski, W.A. Sokalski, J. Leszczynski), EURESCO conference “Computational Biophysics: Integrating Theoretical Physics and Biology,” San Feliu de Guixols, Spain, September 7-12, 2002.

“Quantum Chemical Analysis of Catalytic Effectsand Catalyst Design within Differential Transition State Stabilization (DTSS) Approach,” (with W.A. Sokalski, P. Kedzierski, B. Szefczyk, J. Cwalinska, J. Leszczynski), 2002 Spring Simposium and Collaborative Workshop in Biomediacl Research Among RCMI Centers on “Recent Advances in Environmental Health Research: Health Disparities, Toxicology and Carcinogenesis,” Jackson, MS, April 24-27, 2002.

“Post-Hartree–Fock Study on the Phenomenon of Double Proton Transfer in Nucleic Acid Base Pairs,” (with L. Gorb and J. Leszczynski) Second Southern School on Computational Chemistry, Orange Beach, AL, March 22-23, 2002.

“Use of Differential Transition State Stabilisation Approach in Analysis of Catalytic Effects and Catalyst Design,” (with W.A. Sokalski, P. Dziekonski, P. Kedzierski, B. Szefczyk, J. Leszczynski), Second Southern School on Computational Chemistry, Orange Beach, AL, March 22-23, 2002.

“DFT Investigation of Thermodynamics of the Reduction of TNT by Fe²⁺,” (with A. Isayev, L. Gorb, C. McGrath, D. Leszczynska, J. Leszczynski), 10^th Conference on Current Trends in Computational Chemistry, Jackson, MS, November 1-3, 2001.

“Ab initio Post-Hartree–Fock Gas-Phase and Water Study on the Double Proton Transfer Phenomenon in the Formamidine–Formamide Dimer,” (with Leonid Gorb, J. Leszczynski), 10^th Conference on Current Trends in Computational Chemistry, Jackson, MS, November 1-3, 2001.

“The nature of the environmental effects on the double proton transfer in formamide - formamidine complex,” (with P. Dziekonski, W.A. Sokalski, and J. Leszczynski), Austrian - Czech - Polish - Slovak Symposium on Quantum Chemistry, Ustron - Jaszowiec, September 27 - 30, 2001, Poland.

“Double Proton Transfer in the Formamide – Formamidine Dimer: A Quantum Chemical Investigation,” (with L. Gorb, J. Leszczysnki), 1^st Southern School on Computational Chemistry, Orange Beach, AL, March 23-24, 2001.

“Intramolecular Proton Transfer in Isolated and Monohydrated 2-Thiocytosine, 5-Azacytosine, and Cytosine Bases,” (with L. Gorb, Y. Rubin, J. Leszczynski), 9^th Conference on Current Trends in Computational Chemistry, Vicksburg, MS, November 3-4, 2000.

“Transition states for the reaction of phenol with formaldehyde: An ab initio study,” (with Adrian A. Cargill, Jr.,  and Melissa S. Reeves) 9^th Conference on Current Trends in Computational Chemistry, Vicksburg, MS, November 3-4, 2000.

“Ab Initio Post-Hartree-Fock Study on the Energetics of Nucleic Acid Bases Protonation and Their Proton Affinities,” European Summerschool in Quantum Chemistry, Riolo Terme, Italy, September 17-30, 2000.

“Evaluation of New Nonclassical Nucleic Acid Base. An ab initio Post-Hartree-Fock Study of 5-Azacytosine and its Dimer with Guanine,” (with Y.Rubin and J. Leszczynski), Zerner Conference of the International Society of Quantum Biology and Pharmacology, New Orleans, LA, August 17-19, 2000.

“Ab Initio Post Hartree–Fock Study of the Tautomeric Properties of 5-Azacytosine,” (with L. Gorb and J. Leszczynski), 29^th Annual Meeting of the Southeast Theoretical Chemistry Association, Athens, GA, May 18-20, 2000.

“Ab Initio Post-Hartree-Fock Study on the Energetics of Nucleic Acid Bases Protonation and Their Proton Affinities,” (with L.Gorb and J. Leszczynski), Sixty-forth Annual Meeting of the Mississippi Academy of Sciences, Biloxi, MS, February 24-25, 2000.

“Ab Initio Post-Hartree—Fock Study on the Energetics of Nucleic Acid Bases Protonation and their Proton Affinities,” (with L.Gorb and J. Leszczynski), Mississippi Section of the American Chemical Society Midwinter Symposium, Millsaps Colege, Jackson, MS, January 21, 2000.

“Ab initio Post-Hartree-Fock Study on the Protonation of Nucleic Acid Bases:  Energetics and Proton Affinities,” (with L. Gorb and J. Leszczynski), 8^th Conference on Current Trends in Computational Chemistry, Vicksburg, MS, November 5-6, 1999.

“The Mechanism of Water Assisted Proton Transfer in Cytosine and Thiocytosine.  Similarities and Differences,” (with A.Blue, L.Gorb, and J. Leszczynski), 8^th Conference on Current Trends in Computational Chemistry, Vicksburg, MS, November 5-6, 1999.

“Comparative Post Hartree-Fock Study on Tautomerism of Cytosine, Isocytosine, and Thiocytosine,” (with L. Gorb and J. Leszczynski), Workshop on Environmental Pathology and Toxicology ’99: Environmental and Health Effects of Trace Elements and Metal Ions, Jackson State University, Jackson, MS, April 29-30, 1999.

“Comparative Post Hartree-Fock Study on Tautomerism of Cytosine, Isocytosine, and Thiocytosine,” (with L. Gorb and J. Leszczynski), Twenty-Eighth Southeastern Theoretical Chemistry Association Conference, Memphis, TN, April 23-24, 1999.

“Tautomeric Properties of Isolated and Solvated Isocytosine and Cytosine Forms,” (with L. Gorb and J. Leszczynski), EPSCoR Science Meeting, Jackson, MS, March 2-3, 1999.

“Relative Stability and Intramolecular Proton Transfer in Cytosine and Isocytosine. A Post Hartree—Fock Investigation,” (with L. Gorb and J. Leszczynski), 7^th Conference on Current Trends in Computational Chemistry, Vicksburg, MS, November 6-7, 1998.