Enzymatic Hydroxylation inp-Hydroxybenzoate Hydroxylase: A Case Study for QM/MM Molecular Dynamics
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A structural and mutagenic blueprint for molecular recognition of strychnine and d-tubocurarine by different cys-loop receptorsInsights from molecular dynamics: the binding site of cocaine in the dopamine transporter and permeation pathways of substrates in the leucine and dopamine transporters.Energy Landscape Topography Reveals the Underlying Link Between Binding Specificity and Activity of EnzymesToward accurate barriers for enzymatic reactions: QM/MM case study on p-hydroxybenzoate hydroxylase.On the effect of a variation of the force field, spatial boundary condition and size of the QM region in QM/MM MD simulations.Superlinearly converging dimer method for transition state search.N-O bond cleavage mechanism(s) in nitrous oxide reductase.Theoretical study of the reaction mechanism of phenolic acid decarboxylase.Bridging the gap between thermodynamic integration and umbrella sampling provides a novel analysis method: "Umbrella integration".Quantum mechanics/molecular mechanics dual Hamiltonian free energy perturbationAcetylene⋅⋅⋅Furan Trimer Formation at 0.37 K as a Model for Ultracold Aggregation of Non- and Weakly Polar MoleculesFinite-temperature effects in enzymatic reactions — Insights from QM/MM free-energy simulationsAnalysis of the statistical error in umbrella sampling simulations by umbrella integrationQM/MM-Methoden für biomolekulare Systeme
P2860
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P2860
Enzymatic Hydroxylation inp-Hydroxybenzoate Hydroxylase: A Case Study for QM/MM Molecular Dynamics
description
article
@en
im Mai 2005 veröffentlichter wissenschaftlicher Artikel
@de
wetenschappelijk artikel
@nl
наукова стаття, опублікована в травні 2005
@uk
name
Enzymatic Hydroxylation inp-Hy ...... y for QM/MM Molecular Dynamics
@en
Enzymatic Hydroxylation inp-Hy ...... y for QM/MM Molecular Dynamics
@nl
type
label
Enzymatic Hydroxylation inp-Hy ...... y for QM/MM Molecular Dynamics
@en
Enzymatic Hydroxylation inp-Hy ...... y for QM/MM Molecular Dynamics
@nl
prefLabel
Enzymatic Hydroxylation inp-Hy ...... y for QM/MM Molecular Dynamics
@en
Enzymatic Hydroxylation inp-Hy ...... y for QM/MM Molecular Dynamics
@nl
P356
P1476
Enzymatic Hydroxylation inp-Hy ...... y for QM/MM Molecular Dynamics
@en
P2093
Stephan Thiel
P304
P356
10.1021/CT049844P
P577
2005-05-01T00:00:00Z