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George
Kaminski
Ph.D., Yale
University, 1998
M.S., Yale
University, 1993
B.S./M.S., Moscow
Institute of Physics and Technology, Moscow, U.S.S.R., 1990
Office:
Dow 350
Phone:
(989) 774 - 3441
Fax:
(989) 774 - 3883
E-mail:
kamin1ga@cmich.edu
Additional
Information at: Dr.
Kaminski's Home Page
Research Program and
Goals:
My research
interests embrace a wide range of basic and applied computational chemistry
problems. The main focus is on development of accurate methods for
assessing intra- and inter-molecular interactions in molecular simulations with
empirical force fields. High-level ab initio quantum data are used as a
source of fitting data and as a benchmark for testing the resulting techniques.
Explicit treatment of electrostatic polarization and other many-body
interactions receives a very special level of attention. This methodology
is then employed in various applied projects. First of all - in computer
simulations of proteins and protein-ligand complexes. This area is crucial
in modern computer-aided drug design. Another important application is in
simulating surfaces of thin films (Langmuir mono- and multi-layers) and
processes upon or under such surfaces. A variety of self-assembly events
can take place in these systems. The applications are ranging from
synthesis of self-assembling compounds to creation of new materials and nano-scale
molecular electronics devices (molecular computers). Thus, the methods
developed in my group can be utilized in a wide variety of applied projects.
Selected Publications:
1.
"Development of a Polarizable Force Field For Proteins via Ab Initio
Quantum Chemistry: First Generation Model and Gas Phase Tests," Kaminski,
G. A.; Stern, H. A.; Berne, B. J.; Friesner, R. A.; Cao, Y. X.; Murphy, R. B.;
Zhou, R.; Halgren, T., J. Comp. Chem., in print.
2.
"A Computationally Inexpensive Modification of the Point Dipole
Electrostatic Polarization Model for Molecular Simulations," Kaminski, G.
A.; Zhou, R.; Friesner, R. A., J. Comp. Chem., in print.
3.
"Force Field Validation Using Protein Side Chain Prediction,"
Jacobson, M. P.; Kaminski, G. A.; Friesner, R. A.; Rapp, C. S., J. Phy. Chem.
B., in print.
4.
"Evaluation and Reparametrization of the OPLS-AA Force Field for Proteins
via Comparison with Accurate Quantum Chemical Calculations on Peptides,"
Kaminski, G. A.; Friesner, R. A.; Tirado-Rives, J.; Jorgensen, W. L., J.
Phys. Chem. B., 105, 6474, 2001.
5.
"OPLS-AA/L Force Field for Proteins: Using Accurate Quantum Mechanical
Data," Kaminski, G. A.; Friesner, R. A.; Tirado-Rives, J.; Jorgensen, W. L.
Abstr. Pap. Am. Chem. Soc., 220: 14-Comp Part 1, Aug. 20, 2000 (invited
oral presentation at an ACS National Meeting).
6.
"Host-Guest Chemistry of Rotaxanes and Catenanes: Application of a
Polarizable All-Atom Force Field to Cyclobis (Paraquat-p-Phenylene) Complexes
with Disubstituted Benzenes and Biphenyls," Kaminski, G. A.; Jorgensen, W.
L. J. Chem. Soc. Perkin Trans. II, 2365, 1999.
7.
"A Quantum Mechanical and Molecular Mechanical Method Based on CM1A
Charges: Applications to Solvent Effects on Organic Equilibria and
Reactions," George A. Kaminski and William L. Joegensen, J. Phys. Chem.
B., 102, 1787; 1998.
8.
"Performance of the AMBER94, MMFF94, and OPLS-AA Force Fields for Modeling
Organic Liquids," George A. Kaminski and William L. Jorgensen, J. Phys.
Chem., 100, 18010; 1996.
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