People
George A. Kaminski
Publications
Peer-Reviewed (Refereed) Journal Articles
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"Polarizable Simulations with Second-Order Interaction Model-Force and Software for Fast Polarizable Calculations: Parameters for Small Model Systems and Free Energy Calculations", by Kaminski, G. A.; Ponomarev, S. Y.; Liu, A. B. Journal of Chemical Theory and Computation, vol. 5, pp. 2935-2943 (2009).
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"Reproducting Basic pK(a) Values for Turkey Ovomucoid Third Domain Using a Polarizable Force Field", by Click, T. H.; Kaminski, G. A. Journal of Physical Chemistry B, vol. 113, pp. 7844-7850 (2009)
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"STR3D132 EXE v3.000.3.A" by Kaminski, G. A. Journal of the American Chemical Society, vol. 131, p. 5360, (2009).
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"Computational studies of the X-linked inhibitor of apoptosis complex formation with caspase-9 and a small antagonist", Kaminski, G.A., J. Chem. Theory Comput., 4, 847-854, 2008.
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"Electrostatic Polarization Is Crucial for Reproducing pKa Shifts of Carboxylic Residues In Turkey Ovomucoid Third Domain", MacDermaid, C. M.; Kaminski, G. A., J. Phys. Chem. B, 111, 9036-9044, 2007.
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"Preparation and Properties of Polyamines: Part I- Polymers Containing Dinitro Substituted Aromatic Groups", Teng, Y.-H.; Kaminski, Zhang, Z.-B.; G.A.; Sharma, A.; Mohanty, D.K. Polymer, 47, 4004-4011, 2006.
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"A Polarizable Force Field Methodology for Gas Phase and Continuum Solvent Computations of Protein Binding with Medicinal Ligands", Maple, J.R.; Cao, Y.X.; Damm, W.; Halgren, T.A.; Kaminski, G.A.; Zhang, L.Y.; Friesner, R.A. J. Chem. Theory Comput., 1, 694-715, 2005.
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"Accurate Determination of Pyridine – Poly(amidoamine) Dendrimer Binding Constants with the OPLS-AA Force Field and Direct Integration of Radial Distribution Functions", Peng, Y.; Kaminski, G.A., J. Phys. Chem. B, 109, 15145-15149, 2005.
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"Pseudospectral Local Second-Order Moller-Plesset Methods for Computation of Hydrogen Bonding Energies for Molecular Pairs", Kaminski, G.A.; Maple, J.R.; Murphy, R.B.; Braden, D. Friesner, R.A., J. Chem. Theory Comput., 1, 248-254, 2005.
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"Accurate Prediction of Absolute Acidity Constants in Water with a Polarizable Force Field: Substituted Phenols, Methanol, and Imidazole", Kaminski G.A., J. Phys. Chem. B, 109, 5884-5890, 2005.
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"Development of an Accurate and Robust Polarizable Molecular Mechanics Force Field from An Initio Quantum Chemistry", Kaminski, G.A.; Stern, H.A.; Berne, B.J.; Friesner, R.A., J. Phys. Chem. A, 108, 621-627, 2004.
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"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., 24, 267-276, 2003.
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"Force Field Validation Using Protein Side Chain Prediction", Jacobson, M.P.; Kaminski, G.A.; Friesner, R.A.; Rapp, C.S., J. Phys. Chem. B, 106, 11673, 2002.
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"Application of a Computationally Inexpensive Technique for Torsional Fitting to Constructing Protein Force Fields", Kaminski, G.A.; Stern, H.A.; Murphy, R.B.; Banks, J.L.; Berne, B.J.; Friesner, R.A., in preparation.
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"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. Comput. Chem., 23, 1515, 2002.
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"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.
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"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.
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"Ab Initio Derived Force Field for Biomolecular Applications with Explicit Treatment of Electrostatic Polarizability", Kaminski G.A.; Stern H.A.; Banks J.L.; Zhou R.H.; Friesner R.A.; Berne B.J. Abstr. Pap. Am. Chem. Soc.,218:92-Comp Part 1, Aug. 22 1999.
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"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.
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"Parametrizing a Polarizable Force Field from Ab Initio Data. I. The Fluctuating Point Charge Model", Banks, J.L.; Kaminski, G.A.; Zhou, R.; Mainz, D.T.; Berne, B.J.; Friesner, R.A. J. Chem. Phys., 110, 741, 1999.
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"Fluctuating Charge, Polarizable Dipole, and Combined Models: Parametrization from ab Initio Quantum Chemistry",Stern, H.A.; Kaminski, G.A.; Banks, J.L.; Zhou, R.; Berne, B.J.; Friesner, R.A., J. Phys. Chem. B, 103, 4730, 1999.
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"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. Jorgensen, J. Phys. Chem. B, 102, 1787 1998.
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"Performance of the AMBER94, MMFF94, and OPLS-AA Force Fields for Modeling Organic Liquids", George Kaminski and William L. Jorgensen, J. Phys. Chem. , 100, 18010 1996.
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"Free Energies of Hydration and Pure Liquid Properties of Hydrocarbons from the OPLS All-Atom Model", George Kaminski, Erin M. Duffy, Tooru Matsui, and William L. Jorgensen, J. Phys. Chem. , 98, 13077 1994.
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"Calculation of the Microstructure of Langmuir-Blodgett Films Derived from Stilbazolium Salts", M.V. Alfimov, A.A. Bagaturyants, K.Y. Burshtein, G.A. Kaminskii, Bulletin of the Russian Academy of Sciences - Division of Chemical Science , 41, 351 1992.
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"On the Epitaxial Growth of Crystals from Crystal Faces and Langmuir-Blodgett Films", G.A. Kaminskii, Transactions of Moscow Institute of Physics and Technology , 1990.
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"Algebra of Numbers with Three Possible Signs and Some Applications", G.A. Kaminskii and D.A. Shaposhnikov, Transactions of Moscow Institute of Physics and Technology , 1990.
Presentations
Conference Presentations
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"Developing a fast polarizable force field: small molecules and alanine peptides", Kaminski, G. A. National Meeting of the American Chemical Society, Philadelphia, PA, August 17-21, 2008. Oral presentation.
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"Fast polarizable force field for molecular simulations", Kaminski, G.A. National Meeting of the American Chemical Society, Boston, MA, August 19-23, 2007. Oral presentation.
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"Computing pKa shifts of turkey ovomuvoid third domain (OMTKY3) residues with a polarizable force field", MacDermaid, C. M.; Kaminski, G. A. National Meeting of the American Chemical Society, Chicago, IL., March 29, 2007. Oral presentation.
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"Ultrasound as a "mechanical antagonist" to cancer-related protein complexes: Microscopic computer simulations", Kaminski, G.A. Gordon Research Conference on Molecular Therapeutics of Cancer, Oxford, UK, July 16 – 21, 2006. Oral Presentation.
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"Simulating E-selectin complex with calcium ion and sialyl LewisX with a polarizable force field", Kaminski, G. A. National Meeting of the American Chemical Society, Washington, D.C., August 28, 2005. Oral presentation.
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"Applications of Polarizable Force Fields: from Protein Structure to pKa Calculations", Kaminski, G. A. William L. Jorgensen Symposium, Yale University, April 29-30, 2005. Invited oral presentation.
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"Validation of a complete polarizable force field for proteins by computing geometric and energetic properties of isolated and solvated systems", Kaminski, G.A. National Meeting of the American Chemical Society, Philadelphia, PA, August 22 – August 26, 2004. Oral presentation.
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"Accurate Prediction of pKa Values in Water" Kaminski, G.A. Gordon Research Conference on Computational Chemistry, Plymouth, NH, July 4 – 9, 2004.
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"Accurate prediction of absolute pKa values in water - is explicit polarization the answer?" Kaminski, G.A., invited oral presentation at the University of Iowa Colloquium Series, 20 February, 2004.
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"Accurate Calculations of Absolute pKa Values for Substituted Phenols in Water with a Polarizable Force Field", Kaminski, G.A. National Meeting of the American Chemical Society, New York, NY, September 7 – September 11, 2003. Oral presentation.