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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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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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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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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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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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 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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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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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 dynamic approach based on a combined quantum and molecular mechanics potential von Bash, Paul A, Field, Martin J, Karplus, Martin

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An approach to the application of free energy perturbation methods using molecular dynamics: applications to the transformations of methanol .fwdarw. ethane, oxonium .fwdarw. ammon... von Singh, U. C, Brown, Frank K, Bash, Paul A, Kollman, Peter A

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Proton and Hydride Transfers in Solution:  Hybrid QM/MM Free Energy Perturbation Study von Ho, L. Lawrence, MacKerell, Alexander D, Bash, Paul A

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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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Combining Laue diffraction and molecular dynamics to study enzyme intermediates von Stoddard, Barry L, Dean, Antony, Bash, Paul 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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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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Modeling the Current and Future Roles of Particulate Organic Nitrates in the Southeastern United States von Pye, Havala O. T, Luecken, Deborah J, Xu, Lu, Boyd, Christopher M, Ng, Nga L, Baker, Kirk R, Ayres, Benjamin R, Bash, Jesse O, Baumann, Karsten, Carter, William P. L, Edgerton, Eric, Fry, Juliane L, Hutzell, William T, Schwede, Donna B, Shepson, Paul B

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The future of biofilm research – Report on the ‘2019 Biofilm Bash’ von Coenye, Tom, Kjellerup, Birthe, Stoodley, Paul, Bjarnsholt, Thomas

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