SIMULATIONS OF LIPID CRYSTALS - CHARACTERIZATION OF POTENTIAL-ENERGY FUNCTIONS AND PARAMETERS FOR LECITHIN MOLECULES

We evaluate an empirical potential energy function and associated parameters for classical molecular dynamics simulations of lecithins, a common class of lipid. The physical accuracy of the force field was tested through its application to molecular dynamics simulations of the known crystal structures of lipid molecules. Average atomic positions and molecular conformation are well maintained during the simulations despite considerable thermal motion. Calculated isotropic temperature factors correlate highly with those from experiment.