Chapter 12 Molecular Modeling and Simulation Studies of Ion Channel Structures, Dynamics and Mechanisms

Kaihsu Tai, Philip Fowler, Younes Mokrab, Phillip Stansfeld, Mark S P Sansom

Research output: Contribution to journalReview article

22 Citations (Scopus)

Abstract

Ion channels are integral membrane proteins that enable selected ions to flow passively across membranes. Channel proteins have been the focus of computational approaches to relate their three-dimensional (3D) structure to their physiological function. We describe a number of computational tools to model ion channels. Homology modeling may be used to construct structural models of channels based on available X-ray structures. Electrostatics calculations enable an approximate evaluation of the energy profile of an ion passing through a channel. Molecular dynamics simulations and free-energy calculations provide information on the thermodynamics and kinetics of channel function.

Original languageEnglish
Pages (from-to)233-265
Number of pages33
JournalMethods in Cell Biology
Volume90
Issue numberC
DOIs
Publication statusPublished - 2009
Externally publishedYes

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ASJC Scopus subject areas

  • Cell Biology

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