Computational Studies of Enzyme-Catalyzed Reactions: Where Are We in Predicting Mechanisms and in Understanding the Nature of Enzyme Catalysis?QM−FE and Molecular Dynamics Calculations on CatecholO-Methyltransferase: Free Energy of Activation in the Enzyme and in Aqueous Solution and Regioselectivity of the Enzyme-Catalyzed ReactionMolecular dynamics and free energy analyses of cathepsin D-inhibitor interactions: insight into structure-based ligand design.Computational alanine scanning of the 1:1 human growth hormone-receptor complex.Hierarchical database screenings for HIV-1 reverse transcriptase using a pharmacophore model, rigid docking, solvation docking, and MM-PB/SA.A classical and ab initio study of the interaction of the myosin triphosphate binding domain with ATP.Molecular dynamics simulation study of the negative correlation in antibody AZ28-catalyzed oxy-cope rearrangement.Conformational preferences of substituted prolines in the collagen triple helix.pKa, MM, and QM studies of mechanisms of beta-lactamases and penicillin-binding proteins: acylation step.Free energy calculations for theophylline binding to an RNA aptamer: Comparison of MM-PBSA and thermodynamic integration methods.Closing of the nucleotide pocket of kinesin-family motors upon binding to microtubules.Direct hydroxide attack is a plausible mechanism for amidase antibody 43C9.Investigation of neuraminidase-substrate recognition using molecular dynamics and free energy calculations.Elucidating the Origin of Conformational Energy Differences in Substituted 1,3-Dioxanes: A Combined Theoretical and Experimental Study.New-generation amber united-atom force field.An all atom force field for simulations of proteins and nucleic acids.Chelate effect in cyclodextrin dimers: a computational (MD, MM/PBSA, and MM/GBSA) study.Enhanced ab initio protein folding simulations in Poisson-Boltzmann molecular dynamics with self-guiding forces.Prediction of pKa shifts in proteins using a combination of molecular mechanical and continuum solvent calculations.The intramolecular mechanism for the second proton transfer in triosephosphate isomerase (TIM): a QM/FE approach.Simulating proteins at constant pH: An approach combining molecular dynamics and Monte Carlo simulation.AMBER: Assisted model building with energy refinement. A general program for modeling molecules and their interactionsA Second Generation Force Field for the Simulation of Proteins, Nucleic Acids, and Organic MoleculesTHE weighted histogram analysis method for free-energy calculations on biomolecules. I. The methodCombinedab initioand Free Energy Calculations To Study Reactions in Enzymes and Solution: Amide Hydrolysis in Trypsin and Aqueous SolutionSymposium 1: Structure and engineering of proteins: New developmentsSettle: An analytical version of the SHAKE and RATTLE algorithm for rigid water modelsMultidimensional free-energy calculations using the weighted histogram analysis methodA theoretical study of tautomerism in the gas phase and aqueous solution: a combined use of state-of-the-art ab initio quantum mechanics and free energy-perturbation methodsJunmei Wang, Romain M. Wolf, James W. Caldwell, Peter A. Kollman, and David A. Case, "Development and testing of a general amber force field"Journal of Computational Chemistry(2004) 25(9) 1157-1174Automatic parameterization of force field by systematic search and genetic algorithmsSolvation Model Based on Weighted Solvent Accessible Surface Area
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Q30048212-B572D08E-843B-4D3C-A304-4629AC6BE3C4Q30051453-6A27F64F-2C7E-40FF-8D21-4A5CFDBA1444Q31043825-9D314EBE-68E3-4A11-9B1B-E32660562567Q34120440-5EA9244B-E6EB-46C0-83ED-17AFA153C9D3Q34407691-AAB23D3B-16E7-41EC-A517-B8C284599F41Q40200561-7A316B3D-108E-4DF3-8370-B27359529BCFQ43550173-2EB0B324-2A50-485A-90FC-90F62D4219EAQ43973273-91B003A0-E5B8-4EE8-BC68-75917CA28598Q44190837-38877629-0311-4254-8AE1-1BDD82F59C5BQ44310440-FBD673D2-9F52-493F-8722-21836F269ED6Q44429555-E9CA538D-6040-449E-B564-6BE9B61E0B8BQ44516618-122A8E22-FEDE-4510-AA6A-7FAA71D2A8FEQ44687578-D9482C55-B8EB-40FA-825E-F39FD5146A22Q46226109-AB8322E5-9489-468A-A199-561EB474965DQ46342317-0A309283-352C-47F2-9A06-9D49E97C7902Q46625508-068884B2-26B2-40FE-AAF1-4DE892EBF881Q46959553-7F5822DA-4CF5-402D-A3BF-AA21329FC11EQ47728011-F427A625-A3A0-42BB-907D-463BDA74D74AQ51989385-EE58E0F3-F30D-4AFB-BCEE-B75646CC0D97Q52026402-05E67317-CC5C-4C3E-8D11-7F567033D026Q52040919-2C6EAA6C-E0BA-4488-AA1B-A6D166AA1015Q53341450-04229AEF-8C87-4E7C-9211-016DDB54026FQ55918670-0CAFBE44-D81C-410D-B213-576F46552B32Q56157177-FC872DB5-8110-4F1C-92D8-FE5A1D4AA723Q56833710-97C0D3C7-A115-4DC3-BF1D-A34DED5786B5Q56915322-04A7DE80-EF55-4C49-BA6A-E5E3BA91BBCCQ59567732-FD5D76CE-08E0-4D6D-8F84-D364AFF485D9Q59732710-51EE83A4-5EA2-48D6-A720-F336CEC64C1CQ62580999-D0F0C35F-4766-4D45-97D7-8DF1E35DA6DBQ62677647-8A639595-88C2-4AFE-9393-2D9B83496261Q62677660-D726D83C-C977-4BE3-B361-6E7BCC85001BQ62677664-56099BE9-FAD7-48D3-B725-EE27614F5449
P50
description
Ameerika Ühendriikide keemik
@et
American chemist
@en
Amerikaans scheikundige (1944-2001)
@nl
Usana kemiisto
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amerikansk kemiker
@da
amerikansk kemist
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amerikansk kjemikar
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amerikansk kjemiker
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chimist american
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chimiste américain
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name
Peter A. Kollman
@en
Peter Kollman
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Peter Kollman
@ca
Peter Kollman
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Peter Kollman
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Peter Kollman
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Peter Kollman
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Peter Kollman
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Peter Kollman
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Peter Kollman
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type
label
Peter A. Kollman
@en
Peter Kollman
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Peter Kollman
@ca
Peter Kollman
@da
Peter Kollman
@de
Peter Kollman
@es
Peter Kollman
@fr
Peter Kollman
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Peter Kollman
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Peter Kollman
@nl
altLabel
Peter Andrew Kollman
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Peter Kollman
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prefLabel
Peter A. Kollman
@en
Peter Kollman
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Peter Kollman
@ca
Peter Kollman
@da
Peter Kollman
@de
Peter Kollman
@es
Peter Kollman
@fr
Peter Kollman
@it
Peter Kollman
@nb
Peter Kollman
@nl
P646
P106
P21
P2381
P31
P549
P569
1944-07-24T00:00:00Z
P570
2001-05-25T00:00:00Z