Molecular dynamics simulations of proteins in lipid bilayers.
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.
Gumbart
James
J
Theoretical and Computational Biophysics Group, Beckman Institute, University of Illinois at Urbana-Champaign, Urbana, IL 61801, USA.
Wang
Yi
Y
Aksimentiev
Alekseij
A
Tajkhorshid
Emad
E
Schulten
Klaus
K
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
D007473:Ion Channels; D008051:Lipid Bilayers; D008565:Membrane Proteins