How Large Should the QM Region Be in QM/MM Calculations? The Case of Catechol O-Methyltransferase
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Near UV-Visible electronic absorption originating from charged amino acids in a monomeric protein.Quantified electrostatic preorganization in enzymes using the geometry of the electron charge density.How accurate is the description of ligand-protein interactions by a hybrid QM/MM approach?What a Difference a Methyl Group Makes: The Selectivity of Monoamine Oxidase B Towards Histamine and N-Methylhistamine.Multistructural microiteration technique for geometry optimization and reaction path calculation in large systems.Testing the nature of reaction coordinate describing interaction of H2 with carbonyl carbon, activated by Lewis acid complexation, and the Lewis basic solvent: A Born-Oppenheimer molecular dynamics study with explicit solvent.Molecular dynamics recipes for genome research.Azobenzene as a photoregulator covalently attached to RNA: a quantum mechanics/molecular mechanics-surface hopping dynamics study.NAMD goes quantum: an integrative suite for hybrid simulationsDo Better Quality Embedding Potentials Accelerate the Convergence of QM/MM Models? The Case of Solvated Acid Clusters
P2860
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P2860
How Large Should the QM Region Be in QM/MM Calculations? The Case of Catechol O-Methyltransferase
description
2016 nî lūn-bûn
@nan
2016 թուականի Նոյեմբերին հրատարակուած գիտական յօդուած
@hyw
2016 թվականի նոյեմբերին հրատարակված գիտական հոդված
@hy
2016年の論文
@ja
2016年論文
@yue
2016年論文
@zh-hant
2016年論文
@zh-hk
2016年論文
@zh-mo
2016年論文
@zh-tw
2016年论文
@wuu
name
How Large Should the QM Region ...... f Catechol O-Methyltransferase
@ast
How Large Should the QM Region ...... f Catechol O-Methyltransferase
@en
type
label
How Large Should the QM Region ...... f Catechol O-Methyltransferase
@ast
How Large Should the QM Region ...... f Catechol O-Methyltransferase
@en
prefLabel
How Large Should the QM Region ...... f Catechol O-Methyltransferase
@ast
How Large Should the QM Region ...... f Catechol O-Methyltransferase
@en
P2093
P2860
P3181
P356
P1476
How Large Should the QM Region ...... f Catechol O-Methyltransferase
@en
P2093
Heather J Kulik
Judith P Klinman
Todd J Martínez
P2860
P304
11381-11394
P3181
P356
10.1021/ACS.JPCB.6B07814
P407
P577
2016-11-10T00:00:00Z
P698
P818
1505.05730