Molecular modeling and simulation studies of ion channel structures, dynamics and mechanisms.
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.
Tai
Kaihsu
K
Department of Biochemistry, University of Oxford, Oxford, United Kingdom.
Fowler
Philip
P
Mokrab
Younes
Y
Stansfeld
Phillip
P
Sansom
Mark S P
MS
D003198:Computer Simulation; D006801:Humans; D007473:Ion Channels / Q000737:chemistry* / Q000378:metabolism*; D008051:Lipid Bilayers / Q000378:metabolism; D008565:Membrane Proteins / Q000737:chemistry / Q000378:metabolism; D008958:Models, Molecular; D011963:Receptors, GABA-A / Q000737:chemistry; D020539:Sequence Analysis, Protein; D012984:Software; D040681:Structural Homology, Protein; D013816:Thermodynamics
D007473:Ion Channels; D008051:Lipid Bilayers; D008565:Membrane Proteins; D011963:Receptors, GABA-A