Computer simulations of enzyme catalysis: methods, progress, and insights.
about
Design and engineering of an O(2) transport proteinEvidence of a double-lid movement in Pseudomonas aeruginosa lipase: insights from molecular dynamics simulations.Principles and Overview of Sampling Methods for Modeling Macromolecular Structure and DynamicsThe role of protein dynamics in the evolution of new enzyme functionMathematical and computational modeling in biology at multiple scalesToward accurate microscopic calculation of solvation entropies: extending the restraint release approach to studies of solvation effectsA catalytic mechanism for cysteine N-terminal nucleophile hydrolases, as revealed by free energy simulationsA multiscale approach to modelling drug metabolism by membrane-bound cytochrome P450 enzymesMultiscale Modeling of Biological Functions: From Enzymes to Molecular Machines (Nobel Lecture)The mechanism of proton translocation in respiratory complex I from molecular dynamics.Integrating atomistic molecular dynamics simulations, experiments, and network analysis to study protein dynamics: strength in unity.A water-mediated and substrate-assisted catalytic mechanism for Sulfolobus solfataricus DNA polymerase IV.A method to rationally increase protein stability based on the charge-charge interaction, with application to lipase LipK107.Polymerase-tailored variations in the water-mediated and substrate-assisted mechanism for nucleotidyl transfer: insights from a study of T7 DNA polymerase.Converting conformational changes to electrostatic energy in molecular motors: The energetics of ATP synthaseMechanism of tungsten-dependent acetylene hydratase from quantum chemical calculations.Spontaneous proton transfer to a conserved intein residue determines on-pathway protein splicing.Polarizable molecules in the vibrational spectroscopy of water.Residue ionization in LpxC directly observed by 67Zn NMR spectroscopy.Proton transport in carbonic anhydrase: Insights from molecular simulation.Potential energy functions for atomic-level simulations of water and organic and biomolecular systemsConformational dependence of a protein kinase phosphate transfer reaction.Protein dynamics via computational microscope.On the mechanism of ATP hydrolysis in F1-ATPase.What really prevents proton transport through aquaporin? Charge self-energy versus proton wire proposalsStudies of proton translocations in biological systems: simulating proton transport in carbonic anhydrase by EVB-based modelsATP hydrolysis in the betaTP and betaDP catalytic sites of F1-ATPase.Investigation of the acetylation mechanism by GCN5 histone acetyltransferase.Mechanisms of proton transfer in proteins: localized charge transfer versus delocalized soliton transferTheory of coupled electron and proton transfer reactions.A quantitative measure of electrostatic perturbation in holo and apo enzymes induced by structural changesAb initio QM/MM free-energy studies of arginine deiminase catalysis: the protonation state of the Cys nucleophileEnergy analysis of chemistry for correct insertion by DNA polymerase beta.Conical intersections in solution: formulation, algorithm, and implementation with combined quantum mechanics/molecular mechanics methodMolecular mechanism for eliminylation, a newly discovered post-translational modificationA smoothly decoupled particle interface: new methods for coupling explicit and implicit solventMultiple environment single system quantum mechanical/molecular mechanical (MESS-QM/MM) calculations. 1. Estimation of polarization energies.Development of organophosphate hydrolase activity in a bacterial homolog of human cholinesteraseMechanisms and free energies of enzymatic reactions.Crystal structure of a trapped catalytic intermediate suggests that forced atomic proximity drives the catalysis of mIPS
P2860
Q24633575-EABD8F8B-B3F5-4EF9-9D46-7DE876675D49Q24813527-A99EF054-A29E-46D8-A16E-C3F45328C266Q26749162-4995400D-EAA2-430E-9F8A-DFD8C38380CBQ27728043-FCA6D761-C3E7-4037-8E79-CBFD76D036E2Q28082151-39FF75CA-2EE5-4DBA-BB33-1F8293322097Q28390933-0DA018F8-8303-4E13-B511-33884566403EQ28481310-1E1B6417-C322-4F3E-8A23-BEE4BE73AB19Q28540804-B28C25A6-4322-4EEC-B5E4-AB37738EB680Q29306388-C607F906-39E7-4C54-A74E-A9D79449BCBCQ30365031-145C552E-F6E8-4A7A-ADBC-97ED2FD090C9Q30375668-F8050FD5-5DC8-45AD-9396-79F905324FE3Q30483153-C6E86868-98F7-4FB9-8406-339DBD9B0F74Q30486559-1C868D58-5A10-4098-B904-028D566E2CACQ30492631-E9D3BE36-F61A-49A2-8914-EA65B373DAEBQ30497601-65C2E666-04C6-4A8F-97ED-7671CD27B132Q30497773-11BD49AD-F459-4EB1-8248-B8BDFF8F3A5CQ30498114-A3C23743-31E6-44E3-BB8B-306B105E4A7EQ30501775-B68AEA99-16A8-4DC4-A3FC-2982342466DAQ33365382-51B9A429-B83B-4AD8-A38A-3837EABC018EQ33636367-709A523D-F3FA-48AA-89A5-48852D0D3911Q33784252-3753F5FE-E304-4E1A-9002-B7A605ED0C37Q34081410-AFACD2D3-629C-4FE2-81F3-C6CD41D847DEQ34093006-52833D72-8149-4F40-9178-FA4FBC8F8236Q34183062-25FD24AC-4E55-41C4-A7C4-4FF23CB6A735Q34183919-0440F0F3-9746-47BC-B9F7-20EBDFF6E700Q34187266-0A09F807-A850-4267-9130-79F377ADE3C2Q34187596-F2091CCF-9C55-40D1-A336-3F62148828F5Q34264881-02F70B7D-7E76-44B9-A80A-919307FB2F55Q34421563-13501B33-F8E3-45BD-B58B-F46B0459312CQ34423985-D57C4DD2-544F-42C8-B80F-CD15224D96A8Q34630422-7233004A-4A82-4BC5-B531-C6E3176E9667Q34756946-C071EEFA-275F-4876-986B-19C04EDB107BQ35037206-A2C650A2-7130-4465-9671-CF64AA4F5C84Q35071953-857039B3-5034-4082-8520-CD7E6B8F9A75Q35119053-21C89B5F-032F-414B-A0C3-E28CB9DC0B08Q35128365-32308CA3-3A85-4541-8A88-D8B8775F1522Q35157925-9C173C92-9C9D-49FE-8D68-9BB6D1C421EBQ35215813-5F2B5383-94A2-4362-9632-DDC0E38F3ACFQ35768462-0EEF08F0-D33D-4B6F-99B2-5C33F7898BF7Q35815901-FB7309B3-C05D-49C4-9037-B4EFF93601F2
P2860
Computer simulations of enzyme catalysis: methods, progress, and insights.
description
2003 nî lūn-bûn
@nan
2003 թուականի Փետրուարին հրատարակուած գիտական յօդուած
@hyw
2003 թվականի փետրվարին հրատարակված գիտական հոդված
@hy
2003年の論文
@ja
2003年論文
@yue
2003年論文
@zh-hant
2003年論文
@zh-hk
2003年論文
@zh-mo
2003年論文
@zh-tw
2003年论文
@wuu
name
Computer simulations of enzyme catalysis: methods, progress, and insights.
@ast
Computer simulations of enzyme catalysis: methods, progress, and insights.
@en
type
label
Computer simulations of enzyme catalysis: methods, progress, and insights.
@ast
Computer simulations of enzyme catalysis: methods, progress, and insights.
@en
prefLabel
Computer simulations of enzyme catalysis: methods, progress, and insights.
@ast
Computer simulations of enzyme catalysis: methods, progress, and insights.
@en
P1476
Computer simulations of enzyme catalysis: methods, progress, and insights.
@en
P304
P356
10.1146/ANNUREV.BIOPHYS.32.110601.141807
P577
2003-02-05T00:00:00Z