Quantum mechanical/molecular mechanical investigation of the mechanism of C-H hydroxylation of camphor by cytochrome P450cam: theory supports a two-state rebound mechanism.
about
Computational prediction of metabolism: sites, products, SAR, P450 enzyme dynamics, and mechanismsFactors influencing the energetics of electron and proton transfers in proteins. What can be learned from calculations.Quantum mechanically derived AMBER-compatible heme parameters for various states of the cytochrome P450 catalytic cycle.Manganese catalysts for C-H activation: an experimental/theoretical study identifies the stereoelectronic factor that controls the switch between hydroxylation and desaturation pathways.X-ray absorption spectroscopy of chloroperoxidase compound I: Insight into the reactive intermediate of P450 chemistryCombining substrate dynamics, binding statistics, and energy barriers to rationalize regioselective hydroxylation of octane and lauric acid by CYP102A1 and mutantsModeling heme proteins using atomistic simulations.Reactivity patterns of cytochrome P450 enzymes: multifunctionality of the active species, and the two states-two oxidants conundrum.Non-Redox Assisted Oxygen-Oxygen Bond Homolysis in Titanocene Alkylperoxide Complexes: [Cp(2)Ti(eta-OOBu)L], L = Cl, OTf, Br, OEt(2), Et(3)P.QM/MM study of the active species of the human cytochrome P450 3A4, and the influence thereof of the multiple substrate binding.Progress in ab initio QM/MM free-energy simulations of electrostatic energies in proteins: accelerated QM/MM studies of pKa, redox reactions and solvation free energiesHigh-valent iron and manganese complexes of corrole and porphyrin in atom transfer and dioxygen evolving catalysis.Quantum mechanical effect in protein-ligand interaction.Use of density functional theory in drug metabolism studies.Applications of density functional theory to iron-containing molecules of bioinorganic interest.Successful application of the DBLOC method to the hydroxylation of camphor by cytochrome p450.How Do Perfluorinated Alkanoic Acids Elicit Cytochrome P450 to Catalyze Methane Hydroxylation? An MD and QM/MM Study.Quantum mechanics/molecular mechanics modeling of regioselectivity of drug metabolism in cytochrome P450 2C9.QM/MM Simulation on P450 BM3 Enzyme Catalysis Mechanism.Mapping protein electron transfer pathways with QM/MM methods.Electrostatic environment of hemes in proteins: pK(a)s of hydroxyl ligandsSynthesis and catalytic properties of a series of cobalt porphyrins as cytochrome P450 model: the effect of substituents on the catalytic activity.The effect of heme environment on the hydrogen abstraction reaction of camphor in P450cam catalysis: a QM/MM study.Combined QM/MM calculations of active-site vibrations in binding process of P450cam to putidaredoxin.QM/MM study of the C-C coupling reaction mechanism of CYP121, an essential cytochrome p450 of Mycobacterium tuberculosis.Characterizing the Intermediates Compound I and II in the Cytochrome P450 Catalytic Cycle with Nonlinear X-ray Spectroscopy: A Simulation Study.Analysis of an alternative to the H-atom abstraction mechanism in methane C-H bond activation by nonheme iron(IV)-oxo oxidants.Regiospecificity of human cytochrome P450 1A1-mediated oxidations: the role of steric effects.Mechanism and structure-reactivity relationships for aromatic hydroxylation by cytochrome P450.Interplay of Electronic Cooperativity and Exchange Coupling in Regulating the Reactivity of Diiron(IV)-oxo Complexes towards C-H and O-H Bond Activation.The rebound mechanism in catalytic C-H oxidation by MnO(tpp)Cl from DFT studies: electronic nature of the active species.Importance of cytochromes in cyclization reactions: quantum chemical study on a model reaction of proguanil to cycloguanil.Metabolism of halogenated alkanes by cytochrome P450 enzymes. Aerobic oxidation versus anaerobic reduction.Water complexes of cytochrome P450: insights from energy decomposition analysis.Investigation on spin-flip reaction of Re + CH3CN by relativistic density functional theory.Substitution of the catalytic metal and protein PEGylation enhances activity and stability of bacterial phosphotriesterase.A competing, dual mechanism for catalytic direct benzene hydroxylation from combined experimental-DFT studies.Accurate Description of Spin States and its Implications for CatalysisWater as biocatalyst in cytochrome P450Finite-temperature effects in enzymatic reactions — Insights from QM/MM free-energy simulations
P2860
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P2860
Quantum mechanical/molecular mechanical investigation of the mechanism of C-H hydroxylation of camphor by cytochrome P450cam: theory supports a two-state rebound mechanism.
description
2004 nî lūn-bûn
@nan
2004年の論文
@ja
2004年学术文章
@wuu
2004年学术文章
@zh
2004年学术文章
@zh-cn
2004年学术文章
@zh-hans
2004年学术文章
@zh-my
2004年学术文章
@zh-sg
2004年學術文章
@yue
2004年學術文章
@zh-hant
name
Quantum mechanical/molecular m ...... a two-state rebound mechanism.
@en
Quantum mechanical/molecular m ...... a two-state rebound mechanism.
@nl
type
label
Quantum mechanical/molecular m ...... a two-state rebound mechanism.
@en
Quantum mechanical/molecular m ...... a two-state rebound mechanism.
@nl
prefLabel
Quantum mechanical/molecular m ...... a two-state rebound mechanism.
@en
Quantum mechanical/molecular m ...... a two-state rebound mechanism.
@nl
P2093
P356
P1476
Quantum mechanical/molecular m ...... a two-state rebound mechanism.
@en
P2093
Jan C Schöneboom
Sason Shaik
Shimrit Cohen
P304
P356
10.1021/JA039847W
P407
P577
2004-03-01T00:00:00Z