title: Statistical thermodynamics through computer simulation to characterize phospholipid interactions in membranes.
abstract: This chapter describes the major issues that are involved in the statistical thermodynamics of phospholipid membranes at the atomic level. The ingredients going into models of lipid bilayers are summarized: force fields, representation of long-range interactions, and boundary conditions. Next, the choice of thermodynamic ensembles, and the two main options for the generation of a representative sample of configurations: molecular dynamics and Monte Carlo are discussed. The final issue that is dealt with describes the various ways the generated ensembles can be analyzed.
authors.affiliation: Department of Physiology and Biophysics, Mount Sinai School of Medicine, New York University, NY, USA.
authors.forename: Mihaly
authors.initials: M
authors.lastname: Mezei
authors.forename: Pál
authors.initials: P
authors.lastname: Jedlovszky
mesh_terms: D002462:Cell Membrane / Q000737:chemistry* / Q000378:metabolism; D003198:Computer Simulation; D009010:Monte Carlo Method; D010743:Phospholipids / Q000737:chemistry* / Q000378:metabolism; D013816:Thermodynamics
chemical_list: D010743:Phospholipids