Proton solvation and transport in aqueous and biomolecular systems: insights from computer simulations
about
Molecular dynamics simulations reveal proton transfer pathways in cytochrome C-dependent nitric oxide reductaseMolecular mechanisms for generating transmembrane proton gradientsGeneralized Ensemble Sampling of Enzyme Reaction Free Energy PathwaysVoltage-gated proton channels: molecular biology, physiology, and pathophysiology of the H(V) familyMultiscale simulations reveal key features of the proton-pumping mechanism in cytochrome c oxidaseProbing membrane protein structure using water polarization transfer solid-state NMR.Microscopic basis for kinetic gating in Cytochrome c oxidase: insights from QM/MM analysis.Coupling Protein Dynamics with Proton Transport in Human Carbonic Anhydrase II.Conformational changes of an ion channel detected through water-protein interactions using solid-state NMR spectroscopy.Proton transport in carbonic anhydrase: Insights from molecular simulation.An aqueous H+ permeation pathway in the voltage-gated proton channel Hv1.A theory for the proton transport of the influenza virus M2 protein: extensive test against conductance dataMultiscale simulation reveals a multifaceted mechanism of proton permeation through the influenza A M2 proton channel.Multiscale Reactive Molecular Dynamics for Absolute pKa Predictions and Amino Acid Deprotonation.Insights into the mechanism of proton transport in cytochrome c oxidaseA Combined Metadynamics and Umbrella Sampling Method for the Calculation of Ion Permeation Free Energy ProfilesExpanding 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.H-atom relay reactions in real space.Molecular simulation of water and hydration effects in different environments: challenges and developments for DFTB based modelsMechanisms of proton transfer in proteins: localized charge transfer versus delocalized soliton transferIntricate role of water in proton transport through cytochrome c oxidase.Theory of coupled electron and proton transfer reactions.Application of the SCC-DFTB method to neutral and protonated water clusters and bulk 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.Surface evolution of manganese chloride aqueous droplets resulting in self-suppressed evaporation.Proton transport behavior through the influenza A M2 channel: insights from molecular simulation.Multiscale reactive molecular dynamicsRedox-coupled proton pumping in cytochrome c oxidase: further insights from computer simulation.Computationally Efficient Multiscale Reactive Molecular Dynamics to Describe Amino Acid Deprotonation in Proteins.Multiscale Simulations Reveal Key Aspects of the Proton Transport Mechanism in the ClC-ec1 Antiporter.Origins of enhanced proton transport in the Y7F mutant of human carbonic anhydrase II.Solid-state 2H NMR spectroscopy of retinal proteins in aligned membranes.Acid-base analysis: a critique of the Stewart and bicarbonate-centered approaches.Role of charge transfer in the structure and dynamics of the hydrated proton.Proton transport pathway in the ClC Cl-/H+ antiporter.Temperature dependence of proton permeation through a voltage-gated proton channel.Changing hydration level in an internal cavity modulates the proton affinity of a key glutamate in cytochrome c oxidase.
P2860
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P2860
Proton solvation and transport in aqueous and biomolecular systems: insights from computer simulations
description
2007 nî lūn-bûn
@nan
2007年の論文
@ja
2007年論文
@yue
2007年論文
@zh-hant
2007年論文
@zh-hk
2007年論文
@zh-mo
2007年論文
@zh-tw
2007年论文
@wuu
2007年论文
@zh
2007年论文
@zh-cn
name
Proton solvation and transport ...... ghts from computer simulations
@en
type
label
Proton solvation and transport ...... ghts from computer simulations
@en
prefLabel
Proton solvation and transport ...... ghts from computer simulations
@en
P2093
P2860
P356
P1476
Proton solvation and transport ...... ghts from computer simulations
@en
P2093
C Mark Maupin
Hanning Chen
Jessica M J Swanson
Jiancong Xu
Matt K Petersen
P2860
P304
P356
10.1021/JP070104X
P407
P577
2007-04-13T00:00:00Z