Toward accurate barriers for enzymatic reactions: QM/MM case study on p-hydroxybenzoate hydroxylase.
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Reaction Mechanism of N -Acetylneuraminic Acid Lyase Revealed by a Combination of Crystallography, QM/MM Simulation, and MutagenesisThe MP2-F12 method in the TURBOMOLE program packageBiomolecular simulation and modelling: status, progress and prospects.Reductive half-reaction of aldehyde oxidoreductase toward acetaldehyde: Ab initio and free energy quantum mechanical/molecular mechanical calculations.QM/MM modelling of ketosteroid isomerase reactivity indicates that active site closure is integral to catalysis.Theoretical aspects of hydrolysis of peptide bonds by zinc metalloenzymes.PathOpt--a global transition state search approach: outline of algorithm.On the effect of a variation of the force field, spatial boundary condition and size of the QM region in QM/MM MD simulations.Perspective: Explicitly correlated electronic structure theory for complex systems.Speeding up local correlation methods: System-inherent domains.The multi-configuration self-consistent field method within a polarizable embedded framework.Correlation regions within a localized molecular orbital approach.Multiscale analysis of enantioselectivity in enzyme-catalysed 'lethal synthesis' using projector-based embedding.Calculating interaction energies in transition metal complexes with local electron correlation methods.Comparison of explicitly correlated local coupled-cluster methods with various choices of virtual orbitals.Molpro: a general-purpose quantum chemistry program packageTheoretische Chemie 2009QM/MM-Methoden für biomolekulare Systeme
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P2860
Toward accurate barriers for enzymatic reactions: QM/MM case study on p-hydroxybenzoate hydroxylase.
description
2008 nî lūn-bûn
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2008年の論文
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2008年学术文章
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2008年学术文章
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2008年学术文章
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2008年学术文章
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name
Toward accurate barriers for e ...... p-hydroxybenzoate hydroxylase.
@en
Toward accurate barriers for e ...... p-hydroxybenzoate hydroxylase.
@nl
type
label
Toward accurate barriers for e ...... p-hydroxybenzoate hydroxylase.
@en
Toward accurate barriers for e ...... p-hydroxybenzoate hydroxylase.
@nl
prefLabel
Toward accurate barriers for e ...... p-hydroxybenzoate hydroxylase.
@en
Toward accurate barriers for e ...... p-hydroxybenzoate hydroxylase.
@nl
P2860
P50
P356
P1476
Toward accurate barriers for e ...... p-hydroxybenzoate hydroxylase.
@en
P2093
Stephan Thiel
P2860
P304
P356
10.1063/1.2823055
P407
P577
2008-01-01T00:00:00Z