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

Fingerprint

Ion Channels
Ions
Structural Models
Molecular Dynamics Simulation
Static Electricity
Thermodynamics
Membrane Proteins
X-Rays
Membranes
Proteins

ASJC Scopus subject areas

  • Cell Biology

Cite this

Chapter 12 Molecular Modeling and Simulation Studies of Ion Channel Structures, Dynamics and Mechanisms. / Tai, Kaihsu; Fowler, Philip; Mokrab, Younes; Stansfeld, Phillip; Sansom, Mark S P.

In: Methods in Cell Biology, Vol. 90, No. C, 2009, p. 233-265.

Research output: Contribution to journalReview article

Tai, Kaihsu ; Fowler, Philip ; Mokrab, Younes ; Stansfeld, Phillip ; Sansom, Mark S P. / Chapter 12 Molecular Modeling and Simulation Studies of Ion Channel Structures, Dynamics and Mechanisms. In: Methods in Cell Biology. 2009 ; Vol. 90, No. C. pp. 233-265.
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