about
CHARMM: the biomolecular simulation programRecent advances in QM/MM free energy calculations using reference potentialsDifferential quantum tunneling contributions in nitroalkane oxidase catalyzed and the uncatalyzed proton transfer reactionA Remote Mutation Affects the Hydride Transfer by Disrupting Concerted Protein Motions in Thymidylate SynthaseHow thioredoxin dissociates its mixed disulfideAn S188V mutation alters substrate specificity of non-stereospecific α-haloalkanoic acid dehalogenase E (DehE)Generalized Ensemble Sampling of Enzyme Reaction Free Energy PathwaysHow Large Should the QM Region Be in QM/MM Calculations? The Case of Catechol O-MethyltransferaseStudying the role of protein dynamics in an SN2 enzyme reaction using free-energy surfaces and solvent coordinates.Enzymatic transition states and dynamic motion in barrier crossing.Single-molecule enzymatic conformational dynamics: spilling out the product molecules.Perspective on Diabatic Models of Chemical Reactivity as Illustrated by the Gas-Phase S(N)2 Reaction of Acetate Ion with 1,2-DichloroethaneHydrolysis of DFP and the nerve agent (S)-sarin by DFPase proceeds along two different reaction pathways: implications for engineering bioscavengers.How Accurate Are Transition States from Simulations of Enzymatic Reactions?Internal proton transfer in the external pyridoxal 5'-phosphate Schiff base in dopa decarboxylase.Using unnatural amino acids to probe the energetics of oxyanion hole hydrogen bonds in the ketosteroid isomerase active site.Advances in quantum and molecular mechanical (QM/MM) simulations for organic and enzymatic reactions.Thorpe-Ingold acceleration of oxirane formation is mostly a solvent effect.A Non-Orthogonal Block-Localized Effective Hamiltonian Approach for Chemical and Enzymatic Reactions.An implicit solvent model for SCC-DFTB with Charge-Dependent Radii.QM/MM analysis suggests that Alkaline Phosphatase (AP) and nucleotide pyrophosphatase/phosphodiesterase slightly tighten the transition state for phosphate diester hydrolysis relative to solution: implication for catalytic promiscuity in the AP supeAutocatalytic cathodic dehalogenation triggered by dissociative electron transfer through a C-H···O hydrogen bond.Quantum and Molecular Mechanical (QM/MM) Monte Carlo Techniques for Modeling Condensed-Phase Reactions.A quantitative measure of electrostatic perturbation in holo and apo enzymes induced by structural changesKinetic isotope effects of L-Dopa decarboxylase.Projected hybrid orbitals: a general QM/MM method.Conical intersections in solution: formulation, algorithm, and implementation with combined quantum mechanics/molecular mechanics methodInsight into the phosphodiesterase mechanism from combined QM/MM free energy simulations.Molecular mechanism for eliminylation, a newly discovered post-translational modificationpH-Dependent reactivity for glycyl-L-tyrosine in carboxypeptidase-A-catalyzed hydrolysis.Predicting the functions and specificity of triterpenoid synthases: a mechanism-based multi-intermediate docking approach.Insights into the phosphoryl transfer mechanism of cyclin-dependent protein kinases from ab initio QM/MM free-energy studies.Multidimensional tunneling, recrossing, and the transmission coefficient for enzymatic reactionsTransition state theory for enzyme kinetics.An interpretation of fluctuations in enzyme catalysis rate, spectral diffusion, and radiative component of lifetimes in terms of electric field fluctuations.A modified QM/MM Hamiltonian with the Self-Consistent-Charge Density-Functional-Tight-Binding Theory for highly charged QM regions.Gauging the flexibility of the active site in soybean lipoxygenase-1 (SLO-1) through an atom-centered density matrix propagation (ADMP) treatment that facilitates the sampling of rare events.Heavy-enzyme kinetic isotope effects on proton transfer in alanine racemase.Enzymatic catalysis and transfers in solution. I. Theory and computations, a unified view.Ab initio quantum mechanical/molecular mechanical molecular dynamics simulation of enzyme catalysis: the case of histone lysine methyltransferase SET7/9.
P2860
Q24658108-9D6BE546-6AE5-4509-AC8E-DA8DDCC54100Q27010324-2E10D3AD-9065-4F1C-8067-9D01769535B1Q27658277-EB2B714D-AE9D-4BE6-9C07-AA43149F6982Q27674068-1E8E3E27-940F-4C40-8C42-ECED3DDD2D97Q28475852-D2A8EC6F-0F06-453A-8C17-4B7194F18178Q28545107-CAA56DDB-56C5-456A-88D2-A4D8C6523FB8Q28553422-E724F77F-DF33-41EF-A79F-637257A9FB54Q28821486-25D7DE24-150A-433B-B0C3-713D0AC001E3Q30432217-31C96F0E-8AF7-4824-B1C4-ACE16C751834Q30494227-6E6DE271-281D-4785-B8BD-D10D048840DAQ30586247-81922BB5-9870-4B11-AFD8-F8F7452469FDQ33521728-3F17BA9F-C466-4ECB-9C7A-B9BA1CF90E00Q33567108-2E68E377-1D3E-4DDF-B4EA-327B91AB0698Q33629992-C34ED92C-3635-45F3-B56C-9EF7EC8A1D43Q33685234-33EC126D-A4CF-4C4E-A1D1-5A5DF4D14DD5Q33716390-1A5359E0-B907-4DEA-9B84-3507DBF54EB6Q33892565-E5FEB5DE-8D72-4CF1-BF20-80B04D6BF667Q33944377-865EDB9E-2EC0-419E-8272-B20BED8C1240Q34037893-D2765A9E-5AAC-42A5-9D44-9BB384134E14Q34055062-499A7655-B80E-4D91-81D7-67D7BFBB11D6Q34234062-46069612-B7D6-4423-81F4-59FF7B23D442Q34370583-A5275336-7A65-4433-BB6F-48545902FA7AQ34564231-DB1D629C-1BF3-49AF-813D-CB649421CB99Q34630422-09CB31E6-314C-4C7E-B729-790EE22AC318Q34764634-36D7B27C-14CB-4D77-B8E6-5A4A09D27B03Q35013392-52BA07C6-FB4E-4AC5-95D0-AD7BDCC53D93Q35071953-F933410C-C617-4C24-8B7B-BCEE0F1D8590Q35083854-4C17781C-7382-4872-893F-9EFC87EAC46DQ35119053-A41DEE64-D939-4A1B-90D3-5F19657E51D8Q35182011-FAB44AA9-389C-46DD-85EF-C72D5A1F2160Q35316916-01F09237-6C84-4820-A70A-0913E147806EQ35608093-F16921B3-5ECC-4785-B454-E4B3D0DA7019Q35774258-E1954DAB-874C-4409-A282-FE0A1A7DF277Q36012016-51550580-8CCD-41E8-9F08-061CF4FD5A09Q36092467-0931C92F-79D6-464E-9FD3-D724A73F858DQ36487775-07E9E00E-269F-4797-85AF-6423BE740CA8Q36572667-A7AE8D45-7753-4094-86EE-38344BD8DFE4Q36630685-C9C6C801-0190-4650-A5F7-4F25688038FDQ36665300-1B100CA0-0B42-4AC9-BDCB-421B7FFCCDADQ36857675-234EE270-2827-4E75-A5A0-3DC5846D03D9
P2860
description
2006 nî lūn-bûn
@nan
2006年の論文
@ja
2006年論文
@yue
2006年論文
@zh-hant
2006年論文
@zh-hk
2006年論文
@zh-mo
2006年論文
@zh-tw
2006年论文
@wuu
2006年论文
@zh
2006年论文
@zh-cn
name
Mechanisms and free energies of enzymatic reactions.
@ast
Mechanisms and free energies of enzymatic reactions.
@en
type
label
Mechanisms and free energies of enzymatic reactions.
@ast
Mechanisms and free energies of enzymatic reactions.
@en
prefLabel
Mechanisms and free energies of enzymatic reactions.
@ast
Mechanisms and free energies of enzymatic reactions.
@en
P2093
P2860
P356
P1433
P1476
Mechanisms and free energies of enzymatic reactions.
@en
P2093
Jingzhi Pu
Kwangho Nam
P2860
P304
P356
10.1021/CR050293K
P577
2006-08-01T00:00:00Z