Molecular dynamics simulation of unsaturated lipid bilayers at low hydration: parameterization and comparison with diffraction studies.

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TitleMolecular dynamics simulation of unsaturated lipid bilayers at low hydration: parameterization and comparison with diffraction studies.
Publication TypeJournal Article
Year of Publication1997
AuthorsFeller, SE, Yin, D, Pastor, RW, Mackerell, AD
JournalBiophys J
Volume73
Issue5
Pagination2269-79
Date Published1997 Nov
ISSN0006-3495
Keywords1,2-Dipalmitoylphosphatidylcholine, Alkenes, Biophysical Phenomena, Biophysics, Computer Simulation, Ethylenes, Lipid Bilayers, Models, Molecular, Molecular Structure, Monte Carlo Method, Neutrons, Phosphatidylcholines, Surface Properties, Temperature, Thermodynamics, Water, X-Ray Diffraction
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.

DOI10.1016/S0006-3495(97)78259-6
Alternate JournalBiophys. J.
PubMed ID9370424
PubMed Central IDPMC1181132
Grant ListGM51501-01 / GM / NIGMS NIH HHS / United States