Improved Coarse-Grained Modeling of Cholesterol-Containing Lipid Bilayers.

ABSTRACT: Cholesterol trafficking, which is an essential function in mammalian cells, is intimately connected to molecular-scale interactions through cholesterol modulation of membrane structure and dynamics and interaction with membrane receptors. Since these effects of cholesterol occur on micro- to millisecond timescales, it is essential to develop accurate coarse-grained simulation models that can reach these timescales. Cholesterol has been shown experimentally to thicken the membrane and increase phospholipid tail order between 0-40% cholesterol, above which these effects plateau or slightly decrease. Here, we showed that the published MARTINI coarse-grained force-field for phospholipid (POPC) and cholesterol fails to capture these effects. Using reference atomistic simulations, we systematica

SUBMITTER: Daily MD 

PROVIDER: S-EPMC4044725 | biostudies-literature | 2014 May

REPOSITORIES: biostudies-literature