Cholesterol effects on the phosphatidylcholine bilayer nonpolar region: a molecular simulation study

Biophys J. 2001 Oct;81(4):2190-202. doi: 10.1016/S0006-3495(01)75867-5.

Abstract

A 15-ns molecular dynamics (MD) simulation of the fully hydrated dimyristoylphosphatidylcholine-cholesterol (DMPC-Chol) bilayer in the liquid-crystalline state was carried out to investigate the effect of Chol on the hydrocarbon chain region of the bilayer. The last 8-ns fragment of the generated trajectory was used for analyses. As a reference system, a pure DMPC bilayer (M. Pasenkiewicz-Gierula, Y. Takaoka, H. Miyagawa, K. Kitamura, and A. Kusumi, 1999, Biophys. J. 76:1228-1240) simulated for 14 ns was used. The study shows that a Chol-induced increase of the bulk molecular order parameter along both beta- and gamma-chain is mainly caused by a decrease of the average tilt of the chains, because the bulk average number of gauche rotamers/myristoyl chain is not significantly changed by Chol. Nevertheless, for DMPCs located near Chol molecules both the number of gauche rotamers/chain and the chain tilt are decreased. The magnitude of the Chol effect on the PC alkyl chains depends, in addition to the PC-Chol distance, on the side of the Chol molecule (alpha- or beta-face) that the chains are in contact with. This study provides some new insight into the properties of the coexistence region of the partial phase diagram for DMPC-Chol bilayers.

Publication types

  • Research Support, Non-U.S. Gov't

MeSH terms

  • Cholesterol / chemistry*
  • Crystallization
  • Hydrocarbons / chemistry*
  • Isomerism
  • Lipid Bilayers / chemistry*
  • Membranes, Artificial
  • Models, Molecular*
  • Molecular Mimicry
  • Phosphatidylcholines / chemistry*

Substances

  • Hydrocarbons
  • Lipid Bilayers
  • Membranes, Artificial
  • Phosphatidylcholines
  • Cholesterol