{M}olecular {M}odeling and {S}imulation {S}tudies of {I}on {C}hannel {S}tructures{,} {D}ynamics and {M}echanisms

by K Tai, P Fowler, Y Mokrab, P Stansfeld, M Sansorn
Method. Nano. Cell. Biol. ()


Ion channels are integral membrane proteins that enable selected\nions to flow passively across membranes. Channel proteins have been\nthe focus of computational approaches to relate their three-dimensional\n(3D) structure to their physiological function. We describe a number\nof computational tools to model ion channels. Homology modeling may\nbe used to construct Structural models of channels based on available\nX-ray structures. Electrostatics calculations enable an approximate\nevaluation of the energy profile of an ion passing through a channel.\nMolecular dynamics simulations and free-energy calculations provide\ninformation on the thermodynamics and kinetics of channel function.\n

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