Molecular Dynamics Simulation of Unsaturated Lipid Bilayers at Low Hydration: Parameterization and Comparison with Diffraction Studies

Overview

Journal Biophys J

Publisher Cell Press

Specialty Biophysics

Date 1997 Nov 25

PMID 9370424

Citations 103

Authors

S E Feller

D Yin

R W Pastor

A D MacKerell Jr

Affiliations

Soon will be listed here.

Abstract

A potential energy function for unsaturated hydrocarbons is proposed and is shown to agree well with experiment, using molecular dynamics simulations of a water/octene interface and a dioleoyl phosphatidylcholine (DOPC) bilayer. The simulation results verify most of the assumptions used in interpreting the DOPC experiments, but suggest a few that should be reconsidered. Comparisons with recent results of a simulation of a dipalmitoyl phosphatidylcholine (DPPC) lipid bilayer show that disorder is comparable, even though the temperature, hydration level, and surface area/lipid for DOPC are lower. These observations highlight the dramatic effects of unsaturation on bilayer structure.

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