Dynamics of lipids, cholesterol, and transmembrane α-helices from microsecond molecular dynamics simulations.

ABSTRACT: Extensive all-atom molecular dynamics (∼24 μs total) allowed exploration of configurational space and calculation of lateral diffusion coefficients of the components of a protein-embedded, cholesterol-containing model bilayer. The three model membranes are composed of an ∼50/50 (by mole) dipalmitoylphosphatidylcholine (DPPC)/cholesterol bilayer and contained an α-helical transmembrane protein (HIV-1 gp41 TM). Despite the high concentration of cholesterol, normal Brownian motion was observed and the calculated diffusion coefficients (on the order of 10(-9) cm(2)/s) are consistent with experiments. Diffusion is sensitive to a variety of parameters, and a temperature difference of ∼4 K from thermostat artifacts resulted in 2-10-fold differences in diffusion coefficients and significant differ

SUBMITTER: Baker MK 

PROVIDER: S-EPMC4254001 | biostudies-literature | 2014 Nov

REPOSITORIES: biostudies-literature