Statistical thermodynamics of biomembranes

An overview of the major issues involved in the statistical thermodynamic treatment of phospholipid membranes at the atomistic level is summarized: thermodynamic ensembles, initial configuration (or the physical system being modeled), force field representation as well as the representation of long-...

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Bibliographic Details
Published in:Cryobiology 2010-02, Vol.60 (1), p.80-90
Main Author: Devireddy, Ram V.
Format: Article
Language:English
Subjects:
Animals
Anisotropy
Computer Simulation
Cryopreservation
Cryoprotective Agents - pharmacology
Deuterium - chemistry
Deuterium order parameter
Dimethyl sulfoxide
Dimethyl Sulfoxide - chemistry
Dimethylsulfoxide
GROMACS
Humans
Lipid bilayer structure
Lipid Bilayers - chemistry
Mass density profiles
Models, Molecular
Models, Statistical
Phospholipids - chemistry
Radial distribution function
Thermodynamics
Water - chemistry
Water orientation profile
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Description
Summary:An overview of the major issues involved in the statistical thermodynamic treatment of phospholipid membranes at the atomistic level is summarized: thermodynamic ensembles, initial configuration (or the physical system being modeled), force field representation as well as the representation of long-range interactions. This is followed by a description of the various ways that the simulated ensembles can be analyzed: area of the lipid, mass density profiles, radial distribution functions (RDFs), water orientation profile, deuterium order parameter, free energy profiles and void (pore) formation; with particular focus on the results obtained from our recent molecular dynamic (MD) simulations of phospholipids interacting with dimethylsulfoxide (Me 2SO), a commonly used cryoprotective agent (CPA).
ISSN:0011-2240
1090-2392
DOI:10.1016/j.cryobiol.2009.05.001