about
Computer aided enzyme design and catalytic conceptsStructure and dynamics of the G121V dihydrofolate reductase mutant: lessons from a transition-state inhibitor complexThermal adaptation of conformational dynamics in ribonuclease HPreservation of protein dynamics in dihydrofolate reductase evolutionChemical Ligation and Isotope Labeling to Locate Dynamic Effects during Catalysis by Dihydrofolate ReductasePerspective: Defining and quantifying the role of dynamics in enzyme catalysisStudying the role of protein dynamics in an SN2 enzyme reaction using free-energy surfaces and solvent coordinates.How Accurate Are Transition States from Simulations of Enzymatic Reactions?Hydrogen tunneling links protein dynamics to enzyme catalysisGood vibrations in enzyme-catalysed reactions.The enzymatic reaction catalyzed by lactate dehydrogenase exhibits one dominant reaction path.Evolution alters the enzymatic reaction coordinate of dihydrofolate reductase.Role of dynamics in enzyme catalysis: substantial versus semantic controversies.Isotope effects as probes for enzyme catalyzed hydrogen-transfer reactions.Ligand-Dependent Conformational Dynamics of Dihydrofolate Reductase.Ultrafast real-time visualization of active site flexibility of flavoenzyme thymidylate synthase ThyXConnecting protein conformational dynamics with catalytic function as illustrated in dihydrofolate reductase.Unraveling the role of protein dynamics in dihydrofolate reductase catalysisProbing quantum and dynamic effects in concerted proton-electron transfer reactions of phenol-base compounds.Hydrogen tunneling in enzymes and biomimetic models.Relationship of femtosecond-picosecond dynamics to enzyme-catalyzed H-transfer.Computational electrochemistry: prediction of liquid-phase reduction potentials.Dynamic and Electrostatic Effects on the Reaction Catalyzed by HIV-1 Protease.The role of side chain entropy and mutual information for improving the de novo design of Kemp eliminases KE07 and KE70.Path integral density matrix dynamics: a method for calculating time-dependent properties in thermal adiabatic and non-adiabatic systems.Deep proton tunneling in the electronically adiabatic and non-adiabatic limits: comparison of the quantum and classical treatment of donor-acceptor motion in a protein environment.SABER: a computational method for identifying active sites for new reactions.Simulations of remote mutants of dihydrofolate reductase reveal the nature of a network of residues coupled to hydride transfer.Kinetically constrained ring-polymer molecular dynamics for non-adiabatic chemical reactions.A ring polymer molecular dynamics study of the isotopologues of the H + H2 reaction.Direct simulation of proton-coupled electron transfer across multiple regimes.Non-equilibrium dynamics from RPMD and CMD.Mixed quantum classical calculation of proton transfer reaction rates: from deep tunneling to over the barrier regimes.Direct simulation of electron transfer using ring polymer molecular dynamics: comparison with semiclassical instanton theory and exact quantum methods.Quantifying the limits of transition state theory in enzymatic catalysis.Molecular dynamics of excited state intramolecular proton transfer: 3-hydroxyflavone in solution.Accelerated path-integral simulations using ring-polymer interpolation.Free-Energy Landscape and Proton Transfer Pathways in Oxidative Deamination by Methylamine Dehydrogenase.Shallow-tunnelling correction factor for use with Wigner-Eyring transition-state theory.Non-equilibrium reaction and relaxation dynamics in a strongly interacting explicit solvent: F + CD3CN treated with a parallel multi-state EVB model.
P2860
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P2860
description
2011 nî lūn-bûn
@nan
2011 թուականի Սեպտեմբերին հրատարակուած գիտական յօդուած
@hyw
2011 թվականի սեպտեմբերին հրատարակված գիտական հոդված
@hy
2011年の論文
@ja
2011年論文
@yue
2011年論文
@zh-hant
2011年論文
@zh-hk
2011年論文
@zh-mo
2011年論文
@zh-tw
2011年论文
@wuu
name
Dynamics and dissipation in enzyme catalysis
@ast
Dynamics and dissipation in enzyme catalysis
@en
type
label
Dynamics and dissipation in enzyme catalysis
@ast
Dynamics and dissipation in enzyme catalysis
@en
prefLabel
Dynamics and dissipation in enzyme catalysis
@ast
Dynamics and dissipation in enzyme catalysis
@en
P2093
P2860
P356
P1476
Dynamics and dissipation in enzyme catalysis
@en
P2093
Nicholas Boekelheide
Romelia Salomón-Ferrer
Thomas F Miller
P2860
P304
16159-16163
P356
10.1073/PNAS.1106397108
P407
P577
2011-09-19T00:00:00Z