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-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(2)SO), a commonly used cryoprotective agent (CPA).
Devireddy
Ram V
RV
Department of Mechanical Engineering, Louisiana State University, 2508 Patrick F. Taylor Hall, Baton Rouge, LA 70803, USA. devireddy@me.lsu.edu
D000818:Animals; D016880:Anisotropy; D003198:Computer Simulation; D015925:Cryopreservation; D003451:Cryoprotective Agents / Q000494:pharmacology; D003903:Deuterium / Q000737:chemistry; D004121:Dimethyl Sulfoxide / Q000737:chemistry; D006801:Humans; D008051:Lipid Bilayers / Q000737:chemistry*; D008958:Models, Molecular; D015233:Models, Statistical; D010743:Phospholipids / Q000737:chemistry; D013816:Thermodynamics; D014867:Water / Q000737:chemistry
D003451:Cryoprotective Agents; D008051:Lipid Bilayers; D010743:Phospholipids; D014867:Water; D003903:Deuterium; D004121:Dimethyl Sulfoxide