Document Detail

Head group and chain behavior in biological membranes: a molecular dynamics computer simulation.
MedLine Citation:
PMID:  7696473     Owner:  NLM     Status:  MEDLINE    
A computer-modeled hydrated bilayer model of the lipid 2,3-dimyristoyl-D-glycero-1-phosphorylcholine in the L alpha phase was built. Particular care was taken in building the starting structure with the inclusion of structural detail reported in experiments on the L alpha phase. Molecular dynamics simulations using the molecular dynamics and energy refinement program AMBER 3.1 force field with an optimized parameters for liquid simulation parameter set were run to study the motions and conformations of the lipid molecules and characterize the behavior and structure of the head groups and the hydrocarbon lipid chains. Although the head groups were observed to show great flexibility, certain head-group torsion combinations appeared favored. The observed tilt of the lipid chains is discussed and is consistent with previous experimental findings. Motion of the lipid chains is shown to be correlated with those chains immediately surrounding, but correlation with chains more distant varies with time.
A J Robinson; W G Richards; P J Thomas; M M Hann
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Publication Detail:
Type:  Journal Article; Research Support, Non-U.S. Gov't    
Journal Detail:
Title:  Biophysical journal     Volume:  67     ISSN:  0006-3495     ISO Abbreviation:  Biophys. J.     Publication Date:  1994 Dec 
Date Detail:
Created Date:  1995-05-03     Completed Date:  1995-05-03     Revised Date:  2010-09-10    
Medline Journal Info:
Nlm Unique ID:  0370626     Medline TA:  Biophys J     Country:  UNITED STATES    
Other Details:
Languages:  eng     Pagination:  2345-54     Citation Subset:  IM    
Physical Chemistry Laboratory, Oxford University, United Kingdom.
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MeSH Terms
Biophysical Phenomena
Cell Membrane / chemistry*
Computer Simulation
Dimyristoylphosphatidylcholine / chemistry
Lipid Bilayers / chemistry*
Macromolecular Substances
Models, Chemical
Models, Molecular
Molecular Structure
Reg. No./Substance:
0/Lipid Bilayers; 0/Macromolecular Substances; 13699-48-4/Dimyristoylphosphatidylcholine

From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine

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