Ab initio quantum mechanical/molecular mechanical molecular dynamics simulation of enzyme catalysis: the case of histone lysine methyltransferase SET7/9.
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Modeling a new water channel that allows SET9 to dimethylate p53Polymerase-tailored variations in the water-mediated and substrate-assisted mechanism for nucleotidyl transfer: insights from a study of T7 DNA polymerase.Revelation of a catalytic calcium-binding site elucidates unusual metal dependence of a human apyraseBorn-Oppenheimer ab initio QM/MM molecular dynamics simulations of the hydrolysis reaction catalyzed by protein arginine deiminase 4.Catalytic reaction mechanism of acetylcholinesterase determined by Born-Oppenheimer ab initio QM/MM molecular dynamics simulations.QM/MM MD and free energy simulations of G9a-like protein (GLP) and its mutants: understanding the factors that determine the product specificityAb initio QM/MM free-energy studies of arginine deiminase catalysis: the protonation state of the Cys nucleophilePredicting Fixation Tendencies of the H3N2 Influenza Virus by Free Energy Calculation.Serine protease acylation proceeds with a subtle re-orientation of the histidine ring at the tetrahedral intermediate.Insights into the phosphoryl transfer mechanism of cyclin-dependent protein kinases from ab initio QM/MM free-energy studies.Kinetic isotope effects reveal early transition state of protein lysine methyltransferase SET8.Reaction Pathway and Free Energy Profile for Cocaine Hydrolase-Catalyzed Hydrolysis of (-)-CocaineFree energies of chemical reactions in solution and in enzymes with ab initio quantum mechanics/molecular mechanics methodsAb initio quantum mechanical/molecular mechanical simulation of electron transfer process: fractional electron approach.How do SET-domain protein lysine methyltransferases achieve the methylation state specificity? Revisited by Ab initio QM/MM molecular dynamics simulations.Interfacing ab initio Quantum Mechanical Method with Classical Drude Osillator Polarizable Model for Molecular Dynamics Simulation of Chemical Reactions.Determination of free energy profiles by repository based adaptive umbrella sampling: bridging nonequilibrium and quasiequilibrium simulationsBorn-Oppenheimer Ab Initio QM/MM Molecular Dynamics Simulations of Enzyme Reactions.Development and application of ab initio QM/MM methods for mechanistic simulation of reactions in solution and in enzymes.Calculating solution redox free energies with ab initio quantum mechanical/molecular mechanical minimum free energy path method.Fundamental reaction mechanism and free energy profile for (-)-cocaine hydrolysis catalyzed by cocaine esteraseActive site cysteine is protonated in the PAD4 Michaelis complex: evidence from Born-Oppenheimer ab initio QM/MM molecular dynamics simulations.Increasing the time step with mass scaling in Born-Oppenheimer ab initio QM/MM molecular dynamics simulations.Design-atom approach for the quantum mechanical/molecular mechanical covalent boundary: a design-carbon atom with five valence electrons.QM/MM MD and free energy simulation study of methyl transfer processes catalyzed by PKMTs and PRMTs.Reaction Pathway for Cocaine Hydrolase-Catalyzed Hydrolysis of (+)-Cocaine.Sirtuin Deacetylation Mechanism and Catalytic Role of the Dynamic Cofactor Binding Loop.Why does the G117H mutation considerably improve the activity of human butyrylcholinesterase against sarin? Insights from quantum mechanical/molecular mechanical free energy calculations.Reaction pathway and free-energy barrier for reactivation of dimethylphosphoryl-inhibited human acetylcholinesteraseAging mechanism of soman inhibited acetylcholinesterase.A proton-shuttle reaction mechanism for histone deacetylase 8 and the catalytic role of metal ionsReaction mechanism for cocaine esterase-catalyzed hydrolyses of (+)- and (-)-cocaine: unexpected common rate-determining step.A Transferable Non-bonded Pairwise Force Field to Model Zinc Interactions in Metalloproteins.Zinc chelation with hydroxamate in histone deacetylases modulated by water access to the linker binding channel.Flexibility of Catalytic Zinc Coordination in Thermolysin and HDAC8: A Born-Oppenheimer ab initio QM/MM Molecular Dynamics Study.Highly dissociative and concerted mechanism for the nicotinamide cleavage reaction in Sir2Tm enzyme suggested by ab initio QM/MM molecular dynamics simulations.Thiol versus hydroxamate as zinc binding group in HDAC inhibition: An ab initio QM/MM molecular dynamics study.Theoretical aspects of hydrolysis of peptide bonds by zinc metalloenzymes.Quantum mechanics/molecular mechanics minimum free-energy path for accurate reaction energetics in solution and enzymes: sequential sampling and optimization on the potential of mean force surface.Finite-temperature effects in enzymatic reactions — Insights from QM/MM free-energy simulations
P2860
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P2860
Ab initio quantum mechanical/molecular mechanical molecular dynamics simulation of enzyme catalysis: the case of histone lysine methyltransferase SET7/9.
description
2007 nî lūn-bûn
@nan
2007年の論文
@ja
2007年論文
@yue
2007年論文
@zh-hant
2007年論文
@zh-hk
2007年論文
@zh-mo
2007年論文
@zh-tw
2007年论文
@wuu
2007年论文
@zh
2007年论文
@zh-cn
name
Ab initio quantum mechanical/m ...... sine methyltransferase SET7/9.
@en
type
label
Ab initio quantum mechanical/m ...... sine methyltransferase SET7/9.
@en
prefLabel
Ab initio quantum mechanical/m ...... sine methyltransferase SET7/9.
@en
P2093
P2860
P356
P1476
Ab initio quantum mechanical/m ...... sine methyltransferase SET7/9.
@en
P2093
Shenglong Wang
Yingkai Zhang
P2860
P304
P356
10.1021/JP067147I
P407
P577
2007-03-22T00:00:00Z