A Combined Metadynamics and Umbrella Sampling Method for the Calculation of Ion Permeation Free Energy Profiles

A Combined Metadynamics and Umbrella Sampling Method for the Calculation of Ion Permeation Free Energy Profiles

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http://www.wikidata.org/entity/Q33998198
P-loop conformation governed crizotinib resistance in G2032R-mutated ROS1 tyrosine kinase: clues from free energy landscapeThe Origin of Coupled Chloride and Proton Transport in a Cl(-)/H(+) AntiporterMultiscale simulations reveal key features of the proton-pumping mechanism in cytochrome c oxidaseModeling and simulation of ion channels.Substrate transport and anion permeation proceed through distinct pathways in glutamate transporters.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.Convergence of Free Energy Profile of Coumarin in Lipid Bilayer.Accelerating potential of mean force calculations for lipid membrane permeation: System size, reaction coordinate, solute-solute distance, and cutoffs.Divalent ions are potential permeating blockers of the non-selective NaK ion channel: combined QM and MD based investigations.Sampling free energy surfaces as slices by combining umbrella sampling and metadynamics.Combine umbrella sampling with integrated tempering method for efficient and accurate calculation of free energy changes of complex energy surface.Computational modeling of ion transport through nanoporesNew advances in metadynamics
P2860

A Combined Metadynamics and Umbrella Sampling Method for the Calculation of Ion Permeation Free Energy Profiles

Item
http://www.wikidata.org/entity/Q33998198
description
2011 nî lūn-bûn
@nan
2011 թուականի Յուլիսին հրատարակուած գիտական յօդուած
@hyw
2011 թվականի հուլիսին հրատարակված գիտական հոդված
@hy
2011年の論文
@ja
2011年論文
@yue
2011年論文
@zh-hant
2011年論文
@zh-hk
2011年論文
@zh-mo
2011年論文
@zh-tw
2011年论文
@wuu
name
A Combined Metadynamics and Um ...... ermeation Free Energy Profiles
@ast
A Combined Metadynamics and Um ...... ermeation Free Energy Profiles
@en
type
label
A Combined Metadynamics and Um ...... ermeation Free Energy Profiles
@ast
A Combined Metadynamics and Um ...... ermeation Free Energy Profiles
@en
prefLabel
A Combined Metadynamics and Um ...... ermeation Free Energy Profiles
@ast
A Combined Metadynamics and Um ...... ermeation Free Energy Profiles
@en
P1433
P1476
P2093
P2860
P304
P31
P356
P433
P478
P50
P577
P698
P932
P356
P1433
P1476
A Combined Metadynamics and Um ...... ermeation Free Energy Profiles
@en
P2093
P2860
P304
P31
P356
P433
P478
P50
P577
P698
P932