James Gumbart, Yi Wang, Alekseij Aksimentiev, Emad Tajkhorshid, and Klaus
Schulten.
Molecular dynamics simulations of proteins in lipid bilayers.
Current Opinion in Structural Biology, 15:423-431, 2005.
(PMC: 2474857)
GUMB2005
With recent advances in X-ray crystallography of membrane proteins promising many new
high-resolution structures, MD simulations become increasingly valuable for
understanding membrane protein function, as they can unleash dynamic behavior
concealed in the static structures. Dramatic increase in computational power in synergy
with more efficient computational methodologies allows one today to carry out molecular
dynamics simulations of any structurally known membrane protein in its native
environment, covering the time scale of up to 0.1sec. At the frontier of membrane
protein simulations are ion channels, aquaporins, passive and active transporters, and
bioenergetic proteins. In this review we summarize recent developments in this rapidly
evolving field.
sec. At the frontier of membrane
protein simulations are ion channels, aquaporins, passive and active transporters, and
bioenergetic proteins. In this review we summarize recent developments in this rapidly
evolving field.
