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Molecular modeling and simulation studies of ion channel structures, dynamics and mechanisms
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Tai, Kaihsu, Fowler, Philip, Mokrab, Younes, Stansfeld, Phillip J. and Sansom, Mark S.P. (2008) Molecular modeling and simulation studies of ion channel structures, dynamics and mechanisms. In: Methods in Nano Cell Biology. UNSPECIFIED, pp. 233-265.
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Official URL: http://dx.doi.org/10.1016/S0091-679X(08)00812-1
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.
Item Type: | Book Item | ||||
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Divisions: | Faculty of Science, Engineering and Medicine > Science > Life Sciences (2010- ) | ||||
ISSN: | 0091679X | ||||
Book Title: | Methods in Nano Cell Biology | ||||
Official Date: | 2008 | ||||
Dates: |
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Volume: | 90 | ||||
Page Range: | pp. 233-265 | ||||
DOI: | 10.1016/S0091-679X(08)00812-1 | ||||
Status: | Peer Reviewed | ||||
Publication Status: | Published |
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