Computer simulation and analysis of the reaction pathway of triosephosphate isomerase von Bash, P. A, Field, M. J, Davenport, R. C, Petsko, G. A, Ringe, D, Karplus, Martin

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Free Energy Calculations by Computer Simulation von Bash, P. A., Singh, U. C., Langridge, R., Kollman, P. A.

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Progress toward Chemical Accuracy in the Computer Simulation of Condensed Phase Reactions von Bash, Paul A., Ho, L. Lawrence, MacKerell, Alexander D., Levine, David, Hallstrom, Philip

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Structure of the triosephosphate isomerase-phosphoglycolohydroxamate complex: an analog of the intermediate on the reaction pathway von Davenport, Robert C, Bash, Paul A, Seaton, Barbara A, Karplus, Martin, Petsko, Gregory A, Ringe, Dagmar

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Calculation of the Relative Change in Binding Free Energy of a Protein-Inhibitor Complex von Bash, Paul A., Singh, U. Chandra, Brown, Frank K., Langridge, Robert, Kollman, Peter A.

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Distribution of protein folds in the three superkingdoms of life von Wolf, Y I, Brenner, S E, Bash, P A, Koonin, E V

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Free energy perturbation calculations on binding and catalysis after mutating Asn 155 in subtilisin von Rao, Shashidhar N, Singh, U. Chandra, Bash, Paul A, Kollman, Peter A

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A combined quantum mechanical and molecular mechanical potential for molecular dynamics simulations von Field, Martin J., Bash, Paul A., Karplus, Martin

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The Importance of Reactant Positioning in Enzyme Catalysis: A Hybrid Quantum Mechanics/Molecular Mechanics Study of a Haloalkane Dehalogenase von Lau, E Y, Kahn, K, Bash, P A, Bruice, T C

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Computational enzymology von Cunningham, M.A., Bash, P.A.

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A test of the utility of plane-waves for the study of molecules from first principles von Rappe, Andrew M, Joannopoulos, J. D, Bash, P. A

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Simulation of the Enzyme Reaction Mechanism of Malate Dehydrogenase von Cunningham, Mark A, Ho, L. Lawrence, Nguyen, Dzung T, Gillilan, Richard E, Bash, Paul A

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A phylogenetic approach to target selection for structural genomics: solution structure of YciH von Cort, John R., Koonin, Eugene V., Bash, Paul A., Kennedy, Michael A.

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Free energy perturbation method for chemical reactions in the condensed phase: a dynamical approach based on a combined quantum and molecular mechanics potential von BASH, P. A, FIELD, M. J, KARPLUS, M

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An approach to the application of free energy perturbation methods using molecular dynamics: applications to the transformations of CH3OH→CH3CH3, H3O+→NH4+, glycine→alanine, and al... von SINGH, U. C, BROWN, F. K, BASH, P. A, KOLLMAN, P. A

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Van der Waals surfaces in molecular modeling: implementation with real-time computer graphics von Bush, P.A, Pattabiraman, N, Huang, C, Ferrin, T.E, Langride, R

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SIMULATION ANALYSIS OF TRIOSE PHOSPHATE ISOMERASE - CONFORMATIONAL TRANSITION AND CATALYSIS von KARPLUS, M, EVANSECK, JD, JOSEPH, D, BASH, PA, FIELD, MJ

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Interactive Molecular Modeling with Virtual Reality and Empirical Energy Simulations von Cruz-neira, C., Langley, R., Bash, P. A.

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Combining Laue diffraction and molecular dynamics to study enzyme intermediates von Stoddard, Barry L, Dean, Antony, Bash, Paul A

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A molecular mechanics force field for NAD+ NADH, and the pyrophosphate groups of nucleotides von Pavelites, Joseph J., Gao, Jiali, Bash, Paul A., Mackerell Jr, Alexander D.

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