Exploiting QM/MM Capabilities in Geometry Optimization: A Microiterative Approach Using Electrostatic Embedding.
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Exploration of the zinc finger motif in controlling activity of matrix metalloproteinases.Free energies of chemical reactions in solution and in enzymes with ab initio quantum mechanics/molecular mechanics methodsComputation of Hydration Free Energies Using the Multiple Environment Single System Quantum Mechanical/Molecular Mechanical Method.Quantum Mechanics/Molecular Mechanics Modeling of Enzymatic Processes: Caveats and Breakthroughs.Nonadiabatic decay dynamics of 9H-guanine in aqueous solution.Formation and structure of the ferryl [Fe[double bond, length as m-dash]O] intermediate in the non-haem iron halogenase SyrB2: classical and QM/MM modelling agree.QM/MM-Methoden für biomolekulare Systeme
P2860
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P2860
Exploiting QM/MM Capabilities in Geometry Optimization: A Microiterative Approach Using Electrostatic Embedding.
description
2007 nî lūn-bûn
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2007年の論文
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2007年学术文章
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2007年学术文章
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2007年学术文章
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name
Exploiting QM/MM Capabilities ...... Using Electrostatic Embedding.
@en
Exploiting QM/MM Capabilities ...... Using Electrostatic Embedding.
@nl
type
label
Exploiting QM/MM Capabilities ...... Using Electrostatic Embedding.
@en
Exploiting QM/MM Capabilities ...... Using Electrostatic Embedding.
@nl
prefLabel
Exploiting QM/MM Capabilities ...... Using Electrostatic Embedding.
@en
Exploiting QM/MM Capabilities ...... Using Electrostatic Embedding.
@nl
P50
P356
P1476
Exploiting QM/MM Capabilities ...... Using Electrostatic Embedding.
@en
P2093
Stephan Thiel
P304
P356
10.1021/CT600346P
P577
2007-05-01T00:00:00Z