Computer simulation of proton solvation and transport in aqueous and biomolecular systems.
about
Generalized Ensemble Sampling of Enzyme Reaction Free Energy PathwaysMyths about the Proton. The Nature of H+in Condensed MediaNote: optimization of the numerical data analysis for conductivity percolation studies of drying moist porous systems.Coupling Protein Dynamics with Proton Transport in Human Carbonic Anhydrase II.Elastic deformation and area per lipid of membranes: atomistic view from solid-state deuterium NMR spectroscopy.Proton transport in carbonic anhydrase: Insights from molecular simulation.Constant pH Molecular Dynamics in Explicit Solvent with Enveloping Distribution Sampling and Hamiltonian ExchangeMultiscale Reactive Molecular Dynamics for Absolute pKa Predictions and Amino Acid Deprotonation.Insights into the mechanism of proton transport in cytochrome c oxidaseExpanding the view of proton pumping in cytochrome c oxidase through computer simulation.Computationally Efficient Multiconfigurational Reactive Molecular Dynamics.Chemical rescue of enzymes: proton transfer in mutants of human carbonic anhydrase II.Photophysical behavior of acridine with amines within the micellar microenvironment of SDS: a time-resolved fluorescence and laser flash photolysis study.The structure of the hydrogen ion (H(aq)+) in waterMolecular simulation of water and hydration effects in different environments: challenges and developments for DFTB based modelsIntricate role of water in proton transport through cytochrome c oxidase.Charge transport in the ClC-type chloride-proton anti-porter from Escherichia coli.Development of a ReaxFF reactive force field for glycine and application to solvent effect and tautomerization.Application of the SCC-DFTB method to neutral and protonated water clusters and bulk water.Glu-286 rotation and water wire reorientation are unlikely the gating elements for proton pumping in cytochrome C oxidase.Charge delocalization in proton channels, I: the aquaporin channels and proton blockageReaction dynamics. Vibrational relaxation and microsolvation of DF after F-atom reactions in polar solvents.On the recombination of hydronium and hydroxide ions in water.Hydrated Excess Protons Can Create Their Own Water Wires.Proton transfer in water wires in proteins: modulation by local constraint and polarity in gramicidin a channels.Multiscale reactive molecular dynamicsHydrogen-bonded networks along and bifurcation of the E-pathway in quinol:fumarate reductase.Redox-coupled proton pumping in cytochrome c oxidase: further insights from computer simulation.Proton solvation and transport in aqueous and biomolecular systems: insights from computer simulationsStorage of an excess proton in the hydrogen-bonded network of the d-pathway of cytochrome C oxidase: identification of a protonated water cluster."Proton holes" in long-range proton transfer reactions in solution and enzymes: A theoretical analysis.Origins of enhanced proton transport in the Y7F mutant of human carbonic anhydrase II.Preferred orientations of His64 in human carbonic anhydrase IIAcid-base analysis: a critique of the Stewart and bicarbonate-centered approaches.Proton transfer through the water gossamer.Proton transport pathway in the ClC Cl-/H+ antiporter.Photoaffinity labeling via nitrenium ion chemistry: protonation of the nitrene derived from 4-amino-3-nitrophenyl azide to afford reactive nitrenium ion pairsPerspective: Quantum mechanical methods in biochemistry and biophysics.The nature of the hydrated proton H(aq)+ in organic solvents.Elucidation of the proton transport mechanism in human carbonic anhydrase II.
P2860
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P2860
Computer simulation of proton solvation and transport in aqueous and biomolecular systems.
description
2006 nî lūn-bûn
@nan
2006年の論文
@ja
2006年学术文章
@wuu
2006年学术文章
@zh-cn
2006年学术文章
@zh-hans
2006年学术文章
@zh-my
2006年学术文章
@zh-sg
2006年學術文章
@yue
2006年學術文章
@zh
2006年學術文章
@zh-hant
name
Computer simulation of proton ...... eous and biomolecular systems.
@ast
Computer simulation of proton ...... eous and biomolecular systems.
@en
type
label
Computer simulation of proton ...... eous and biomolecular systems.
@ast
Computer simulation of proton ...... eous and biomolecular systems.
@en
prefLabel
Computer simulation of proton ...... eous and biomolecular systems.
@ast
Computer simulation of proton ...... eous and biomolecular systems.
@en
P356
P1476
Computer simulation of proton ...... eous and biomolecular systems.
@en
P304
P356
10.1021/AR0402098
P407
P577
2006-02-01T00:00:00Z