The EVB as a quantitative tool for formulating simulations and analyzing biological and chemical reactions.
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Perspective: Defining and quantifying the role of dynamics in enzyme catalysisThe mechanism of proton translocation in respiratory complex I from molecular dynamics.Computational protein engineering: bridging the gap between rational design and laboratory evolution.On catalytic preorganization in oxyanion holes: highlighting the problems with the gas-phase modeling of oxyanion holes and illustrating the need for complete enzyme models.Challenges and advances in validating enzyme design proposals: the case of kemp eliminase catalysisMultiscale modeling of biological functions.CADEE: Computer-Aided Directed Evolution of Enzymes.Perspective: Quantum mechanical methods in biochemistry and biophysics.Hydrogen tunneling in enzymes and biomimetic models.Efflux pump-mediated antibiotics resistance: insights from computational structural biology.Quantum Mechanics/Molecular Mechanics Modeling of Enzymatic Processes: Caveats and Breakthroughs.The control of the discrimination between dNTP and rNTP in DNA and RNA polymerase.Exploring the Dependence of QM/MM Calculations of Enzyme Catalysis on the Size of the QM Region.Electrostatic origin of the catalytic effect of a supramolecular host catalyst.Simulating the dynamics of the mechanochemical cycle of myosin-V.Modeling catalytic promiscuity in the alkaline phosphatase superfamily.Exploring the mechanism of DNA polymerases by analyzing the effect of mutations of active site acidic groups in Polymerase βParadynamics: an effective and reliable model for ab initio QM/MM free-energy calculations and related tasksGlobal optimization of parameters in the reactive force field ReaxFF for SiOH.Exploring the Development of Ground-State Destabilization and Transition-State Stabilization in Two Directed Evolution Paths of Kemp Eliminases.Simulating the fidelity and the three Mg mechanism of pol η and clarifying the validity of transition state theory in enzyme catalysis.Misunderstanding the preorganization concept can lead to confusions about the origin of enzyme catalysis.Theoretical estimation of redox potential of biological quinone cofactors.Quantum-chemical approach to determining the high potency of clorgyline as an irreversible acetylenic monoamine oxidase inhibitor.Approximate photochemical dynamics of azobenzene with reactive force fields.A multi-resolution model to capture both global fluctuations of an enzyme and molecular recognition in the ligand-binding site.Prediction of enhanced solvent-induced enantioselectivity for a ring opening with a bifurcating reaction path.Three ways in, one way out: water dynamics in the trans-membrane domains of the inner membrane translocase AcrBProtein design: from computer models to artificial intelligencePrechemistry barriers and checkpoints do not contribute to fidelity and catalysis as long as they are not rate limitingHow are Biogenic Amines Metabolized by Monoamine Oxidases?Modulating Enzyme Activity by Altering Protein Dynamics with Solvent
P2860
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P2860
The EVB as a quantitative tool for formulating simulations and analyzing biological and chemical reactions.
description
2010 nî lūn-bûn
@nan
2010年の論文
@ja
2010年論文
@yue
2010年論文
@zh-hant
2010年論文
@zh-hk
2010年論文
@zh-mo
2010年論文
@zh-tw
2010年论文
@wuu
2010年论文
@zh
2010年论文
@zh-cn
name
The EVB as a quantitative tool ...... ogical and chemical reactions.
@en
type
label
The EVB as a quantitative tool ...... ogical and chemical reactions.
@en
prefLabel
The EVB as a quantitative tool ...... ogical and chemical reactions.
@en
P2860
P356
P1433
P1476
The EVB as a quantitative tool ...... ogical and chemical reactions.
@en
P2860
P304
P356
10.1039/B907354J
P577
2010-01-01T00:00:00Z