Hybrid quantum/classical molecular dynamics simulations of the proton transfer reactions catalyzed by ketosteroid isomerase: analysis of hydrogen bonding, conformational motions, and electrostatics.
about
Solution NMR refinement of a metal ion bound protein using metal ion inclusive restrained molecular dynamics methodsProbing the Electrostatics of Active Site Microenvironments along the Catalytic Cycle for Escherichia coli Dihydrofolate ReductaseInsight into the cation-π interaction at the metal binding site of the copper metallochaperone CusF.Using unnatural amino acids to probe the energetics of oxyanion hole hydrogen bonds in the ketosteroid isomerase active site.Update 1 of: Tunneling and dynamics in enzymatic hydride transfer.Solvation response along the reaction coordinate in the active site of ketosteroid isomerase.Water in the active site of ketosteroid isomerase.Hydrogen bonding in the active site of ketosteroid isomerase: electronic inductive effects and hydrogen bond couplingExperimental and computational mutagenesis to investigate the positioning of a general base within an enzyme active site.Catalytic efficiency of enzymes: a theoretical analysisPrediction of distal residue participation in enzyme catalysis.Calculation of vibrational shifts of nitrile probes in the active site of ketosteroid isomerase upon ligand binding.Impact of mutation on proton transfer reactions in ketosteroid isomerase: insights from molecular dynamics simulationsFrom alcohol dehydrogenase to a "one-way" carbonyl reductase by active-site redesign: a mechanistic study of mannitol 2-dehydrogenase from pseudomonas fluorescens.QM/MM modelling of ketosteroid isomerase reactivity indicates that active site closure is integral to catalysis.Semiclassical evaluation of kinetic isotope effects in 13-atomic system.Theoretical study of enzymatically catalyzed tautomerization of carbon acids in aqueous solution: quantum calculations and steered molecular dynamics simulations.Mixed time slicing in path integral simulations.
P2860
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P2860
Hybrid quantum/classical molecular dynamics simulations of the proton transfer reactions catalyzed by ketosteroid isomerase: analysis of hydrogen bonding, conformational motions, and electrostatics.
description
2009 nî lūn-bûn
@nan
2009年の論文
@ja
2009年論文
@yue
2009年論文
@zh-hant
2009年論文
@zh-hk
2009年論文
@zh-mo
2009年論文
@zh-tw
2009年论文
@wuu
2009年论文
@zh
2009年论文
@zh-cn
name
Hybrid quantum/classical molec ...... l motions, and electrostatics.
@en
Hybrid quantum/classical molec ...... l motions, and electrostatics.
@nl
type
label
Hybrid quantum/classical molec ...... l motions, and electrostatics.
@en
Hybrid quantum/classical molec ...... l motions, and electrostatics.
@nl
prefLabel
Hybrid quantum/classical molec ...... l motions, and electrostatics.
@en
Hybrid quantum/classical molec ...... l motions, and electrostatics.
@nl
P2860
P356
P1433
P1476
Hybrid quantum/classical molec ...... l motions, and electrostatics.
@en
P2093
Alexander V Soudackov
Dhruva K Chakravorty
P2860
P304
10608-10619
P356
10.1021/BI901353V
P407
P577
2009-11-01T00:00:00Z