title: Molecular dynamics simulations of proteins in lipid bilayers.
abstract: With recent advances in X-ray crystallography of membrane proteins promising many new high-resolution structures, molecular dynamics simulations will become increasingly valuable for understanding membrane protein function, as they can reveal the dynamic behavior concealed in the static structures. Dramatic increases in computational power, in synergy with more efficient computational methodologies, now allow us to carry out molecular dynamics simulations of any structurally known membrane protein in its native environment, covering timescales of up to 0.1 micros. At the frontiers of membrane protein simulations are ion channels, aquaporins, passive and active transporters, and bioenergetic proteins.
authors.affiliation: Theoretical and Computational Biophysics Group, Beckman Institute, University of Illinois at Urbana-Champaign, Urbana, IL 61801, USA.
authors.forename: James
authors.initials: J
authors.lastname: Gumbart
authors.forename: Yi
authors.initials: Y
authors.lastname: Wang
authors.forename: Alekseij
authors.initials: A
authors.lastname: Aksimentiev
authors.forename: Emad
authors.initials: E
authors.lastname: Tajkhorshid
authors.forename: Klaus
authors.initials: K
authors.lastname: Schulten
mesh_terms: D003198:Computer Simulation; D007473:Ion Channels / Q000737:chemistry / Q000378:metabolism; D008051:Lipid Bilayers / Q000737:chemistry*; D008565:Membrane Proteins / Q000737:chemistry* / Q000378:metabolism; D008958:Models, Molecular; D011487:Protein Conformation
chemical_list: D007473:Ion Channels; D008051:Lipid Bilayers; D008565:Membrane Proteins