Unifying Single-Channel Permeability From Rare-Event Sampling and Steady-State Flux

Various all-atom molecular dynamics (MD) simulation methods have been developed to compute free energies and crossing rates of ions and small molecules through ion channels. However, a systemic comparison across different methods is scarce. Using a carbon nanotube as a model of small conductance ion...

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Bibliographic Details
Main Authors: Yi-Chun Lin, Yun Lyna Luo
Format: Artigo
Language:Inglês
Published: Frontiers Media S.A. 2022-04-01
Series:Frontiers in Molecular Biosciences
Subjects:
ion channel
permeability
milestoning
molecular dynamics simulations
carbon nanotube
Online Access:https://www.frontiersin.org/articles/10.3389/fmolb.2022.860933/full
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