Document Detail

Molecular dynamics simulations of phospholipid bilayers.
MedLine Citation:
PMID:  7946065     Owner:  NLM     Status:  MEDLINE    
Molecular dynamics (MD) simulations at 37 degrees C have been performed on three phospholipid bilayer systems composed of the lipids DLPE, DOPE, and DOPC. The model used included 24 explicit lipid molecules and explicit waters of solvation in the polar head group regions, together with constant-pressure periodic boundary conditions in three dimensions. Using this model, a MD simulation samples part of an infinite planar lipid bilayer. The lipid dynamics and packing behavior were characterized. Furthermore, using the results of the simulations, a number of diverse properties including bilayer structural parameters, hydrocarbon chain order parameters, dihedral conformations, electron density profile, hydration per lipid, and water distribution along the bilayer normal were calculated. Many of these properties are available for the three lipid systems chosen, making them well suited for evaluating the model and protocols used in these simulations by direct comparisons with experimental data. The calculated MD behavior, chain disorder, and lipid packing parameter, i.e. the ratio of the effective areas of hydrocarbon tails and head group per lipid (a(t)/ah), correctly predict the aggregation preferences of the three lipids observed experimentally at 37 degrees C, namely: a gel bilayer for DLPE, a hexagonal tube for DOPE, and a liquid crystalline bilayer for DOPC. In addition, the model and conditions used in the MD simulations led to good agreement of the calculated properties of the bilayers with available experimental results, demonstrating the reliability of the simulations. The effects of the cis unsaturation in the hydrocarbon chains of DOPE and DOPC, compared to the fully saturated one in DLPE, as well as the effects of the different polar head groups of PC and PE with the same unsaturated chains on the lipid packing and bilayer structure have been investigated. The results of these studies indicate the ability of MD methods to provide molecular-level insights into the structure and dynamics of lipid assemblies.
P Huang; J J Perez; G H Loew
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Publication Detail:
Type:  Journal Article; Research Support, Non-U.S. Gov't; Research Support, U.S. Gov't, P.H.S.    
Journal Detail:
Title:  Journal of biomolecular structure & dynamics     Volume:  11     ISSN:  0739-1102     ISO Abbreviation:  J. Biomol. Struct. Dyn.     Publication Date:  1994 Apr 
Date Detail:
Created Date:  1994-12-06     Completed Date:  1994-12-06     Revised Date:  2007-11-14    
Medline Journal Info:
Nlm Unique ID:  8404176     Medline TA:  J Biomol Struct Dyn     Country:  UNITED STATES    
Other Details:
Languages:  eng     Pagination:  927-56     Citation Subset:  IM    
Molecular Research Institute, Palo Alto, CA 94304.
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MeSH Terms
Computer Simulation
Lipid Bilayers / chemistry*,  metabolism
Models, Molecular
Molecular Conformation
Phosphatidylcholines / chemistry,  metabolism*
Phosphatidylethanolamines / chemistry,  metabolism*
Grant Support
Reg. No./Substance:
0/Lipid Bilayers; 0/Phosphatidylcholines; 0/Phosphatidylethanolamines; 10015-85-7/1,2-oleoylphosphatidylcholine; 53695-34-4/1,2-dilauroylphosphatidylethanolamine; 76391-83-8/1,2-dielaidoylphosphatidylethanolamine

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