Quantum Mechanics/Molecular Mechanics Modeling of Enzymatic Processes: Caveats and Breakthroughs.
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Challenging Density Functional Theory Calculations with Hemes and PorphyrinsRecombinant silicateins as model biocatalysts in organosiloxane chemistry.Catalytic Mechanism of Salicylate Dioxygenase: QM/MM Simulations Reveal the Origin of Unexpected Regioselectivity of the Ring Cleavage.Protein effects in non-heme iron enzyme catalysis: insights from multiscale models.How Are Substrate Binding and Catalysis Affected by Mutating Glu127 and Arg161 in Prolyl-4-hydroxylase? A QM/MM and MD Study.Mechanistic insights into the catalytic reaction of ferulic acid decarboxylase from Aspergillus niger: a QM/MM study.Importance of an Orchestrate Participation of Each Individual Residue Present at a Catalytic Site.Reaction Mechanism of Mycobacterium Tuberculosis Glutamine Synthetase Using Quantum Mechanics/Molecular Mechanics Calculations.Reactivity Patterns of (Protonated) Compound II and Compound I of Cytochrome P450: Which is the Better Oxidant?On the Influence of the Protonation States of Active Site Residues on AChE Reactivation: A QM/MM Approach.Computational insights into active site shaping for substrate specificity and reaction regioselectivity in the EXTL2 retaining glycosyltransferase.QM/MM studies on the calcium-assisted β-elimination mechanism of pectate lyase from bacillus subtilis.Exploring the substrate specificity and catalytic mechanism of imidazolonepropionase (HutI) from Bacillus subtilis.Origin of the Regioselective Fatty-Acid Hydroxylation versus Decarboxylation by a Cytochrome P450 Peroxygenase: What Drives the Reaction to Biofuel Production?Editorial: Quantum Mechanical/Molecular Mechanical Approaches for the Investigation of Chemical Systems - Recent Developments and Advanced ApplicationsDoes Substrate Positioning Affect the Selectivity and Reactivity in the Hectochlorin Biosynthesis Halogenase?
P2860
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P2860
Quantum Mechanics/Molecular Mechanics Modeling of Enzymatic Processes: Caveats and Breakthroughs.
description
2015 nî lūn-bûn
@nan
2015年の論文
@ja
2015年論文
@yue
2015年論文
@zh-hant
2015年論文
@zh-hk
2015年論文
@zh-mo
2015年論文
@zh-tw
2015年论文
@wuu
2015年论文
@zh
2015年论文
@zh-cn
name
Quantum Mechanics/Molecular Me ...... es: Caveats and Breakthroughs.
@en
type
label
Quantum Mechanics/Molecular Me ...... es: Caveats and Breakthroughs.
@en
prefLabel
Quantum Mechanics/Molecular Me ...... es: Caveats and Breakthroughs.
@en
P2093
P2860
P50
P356
P1476
Quantum Mechanics/Molecular Me ...... ses: Caveats and Breakthroughs
@en
P2093
Matthew G Quesne
Sam P de Visser
Tomasz Borowski
P2860
P304
P356
10.1002/CHEM.201503802
P407
P577
2015-12-23T00:00:00Z