Cookies on this website
We use cookies to ensure that we give you the best experience on our website. If you click 'Continue' we'll assume that you are happy to receive all cookies and you won't see this message again. Click 'Find out more' for information on how to change your cookie settings.

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 publication

DOI

10.1016/S0091-679X(08)00812-1

Type

Journal article

Journal

Methods Cell Biol

Publication Date

2008

Volume

90

Pages

233 - 265

Keywords

Computer Simulation, Humans, Ion Channels, Lipid Bilayers, Membrane Proteins, Models, Molecular, Receptors, GABA-A, Sequence Analysis, Protein, Software, Structural Homology, Protein, Thermodynamics