Statistical thermodynamics through computer simulation to characterize phospholipid interactions in membranes.

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.