title: Molecular dynamics simulation of unsaturated lipid bilayers at low hydration: parameterization and comparison with diffraction studies.
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.
authors.affiliation: Biophysics Laboratory, Center for Biologics Evaluation and Research, Food and Drug Administration, Rockville, Maryland 20852-1448, USA.
authors.forename: S E
authors.initials: SE
authors.lastname: Feller
authors.forename: D
authors.initials: D
authors.lastname: Yin
authors.forename: R W
authors.initials: RW
authors.lastname: Pastor
authors.forename: A D
authors.initials: AD
authors.lastname: MacKerell
mesh_terms: D015060:1,2-Dipalmitoylphosphatidylcholine / Q000378:metabolism; D000475:Alkenes / Q000737:chemistry*; D055592:Biophysical Phenomena; D001703:Biophysics; D003198:Computer Simulation; D005030:Ethylenes / Q000737:chemistry; D008051:Lipid Bilayers / Q000737:chemistry*; D008958:Models, Molecular; D015394:Molecular Structure; D009010:Monte Carlo Method; D009502:Neutrons; D010713:Phosphatidylcholines / Q000378:metabolism; D013499:Surface Properties; D013696:Temperature; D013816:Thermodynamics; D014867:Water / Q000737:chemistry; D014961:X-Ray Diffraction
chemical_list: D000475:Alkenes; D005030:Ethylenes; D008051:Lipid Bilayers; D010713:Phosphatidylcholines; D014867:Water; D015060:1,2-Dipalmitoylphosphatidylcholine; C036216:ethylene; C013658:propylene; C017251:1,2-oleoylphosphatidylcholine; C058602:1-butene; C021639:2-butene