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SpringerLink电子期刊(4)
NATURE电子期刊(2)
Elsevier电子期刊(6)
ACS电子期刊(44)
在“
ACS电子期刊
”中,
命中:
44
条,耗时:0.0189904 秒
在所有数据库中总计命中:
56
条
1.
Rapid Estimation of Catalytic Efficiency by Cumulative Atomic Multipole Moments: Application to Ketosteroid Isomerase Mutants
作者:
Wiktor Beker
;
Marc W. van der Kamp
;
Adrian
J
.
Mulholland
;
W. Andrze
j
Sokalski
刊名:
J
ournal of Chemical Theory and Computation
出版年:2017
2.
Elucidation of Nonadditive Effects in Protein–Ligand Binding Energies: Thrombin as a Case Study
作者:
Gaetano Calabrò
;
Christopher
J
. Woods
;
Francis Powlesland
;
Antonia S.
J
. S. Mey
;
Adrian
J
.
Mulholland
;
J
ulien Michel
刊名:
J
ournal of Physical Chemistry B
出版年:2016
3.
A Pro
j
ector-Embedding Approach for Multiscale Coupled-Cluster Calculations Applied to Citrate Synthase
作者:
Simon
J
. Bennie
;
Marc W. van der Kamp
;
Robert C. R. Pennifold
;
Martina Stella
;
Frederick R. Manby
;
Adrian
J
.
Mulholland
刊名:
J
ournal of Chemical Theory and Computation
出版年:2016
4.
The Catalytic Mechanism of a Natural Diels–Alderase Revealed in Molecular Detail
作者:
Matthew
J
. Byrne
;
Nicholas R. Lees
;
Li-Chen Han
;
Marc W. van der Kamp
;
Adrian
J
.
Mulholland
;
J
ames E. M. Stach
;
Christine L. Willis
;
Paul R. Race
刊名:
J
ournal of the American Chemical Society
出版年:2016
5.
On the Temperature Dependence of Enzyme-Catalyzed Rates
作者:
Vickery L. Arcus
;
Erica
J
. Prentice
;
J
oanne K. Hobbs
;
Adrian
J
.
Mulholland
;
Marc W. Van der Kamp
;
Christopher R. Pudney
;
Emily
J
. Parker
;
Louis A. Schipper
刊名:Biochemistry
出版年:2016
6.
Quantum Mechanics/Molecular Mechanics Modeling of Drug Metabolism: Mexiletine N-Hydroxylation by Cytochrome P450 1A2
作者:
Richard Lonsdale
;
Rachel M. Fort
;
Patrik Rydberg
;
J
eremy N. Harvey
;
Adrian
J
.
Mulholland
刊名:Chemical Research in Toxicology
出版年:2016
7.
Combined Quantum Mechanics/Molecular Mechanics (QM/MM) Simulations for Protein鈥揕igand Complexes: Free Energies of Binding of Water Molecules in Influenza Neuraminidase
作者:
Christopher
J
. Woods
;
Katherine E. Shaw
;
Adrian
J
.
Mulholland
刊名:
J
ournal of Physical Chemistry B
出版年:2015
8.
High-Level QM/MM Calculations Support the Concerted Mechanism for Michael Addition and Covalent Complex Formation in Thymidylate Synthase
作者:
Nopporn Kaiyawet
;
Richard Lonsdale
;
Thanyada Rungrotmongkol
;
Adrian
J
.
Mulholland
;
Supot Hannongbua
刊名:
J
ournal of Chemical Theory and Computation
出版年:2015
9.
Large-Scale Density Functional Theory Transition State Searching in Enzymes
作者:
Greg Lever
;
Daniel
J
. Cole
;
Richard Lonsdale
;
Kara E. Ranaghan
;
David
J
. Wales
;
Adrian
J
.
Mulholland
;
Chris-Kriton Skylaris
;
Mike C. Payne
刊名:The
J
ournal of Physical Chemistry Letters
出版年:2014
10.
Comparison of ab Initio, DFT, and Semiempirical QM/MM Approaches for Description of Catalytic Mechanism of Hairpin Ribozyme
作者:
Vo
j
t臎ch Ml媒nsk媒
;
Pavel Ban谩拧
;
J
i艡铆 艩poner
;
Marc W. van der Kamp
;
Adrian
J
.
Mulholland
;
Michal Otyepka
刊名:
J
ournal of Chemical Theory and Computation
出版年:2014
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