Abstract
The underlying approach to development of the CHARMM lipid force field, and the current ab initio and molecular dynamics methods for optimization of each term are reviewed. Results from the recent revision of the alkane force field and new results for esters illustrate the dependence of torsional surfaces on level of theory and basis set, and how changes in the surface manifest themselves in alkanes and dipalmitoylphosphatidylcholine (DPPC) bilayers. The following properties from simulation and experiment on DPPC bilayers are compared: structure factors from X-ray diffraction; deuterium order parameters; NMR spin lattice relaxation times; lipid translational diffusion constants; elastic moduli; and the dipole potential. The importance of including long-range Lennard-Jones interactions and taking finite system size into account is stressed. Theoretical and practical aspects associated with surface tensions and surface areas of lipid bilayers and monolayers are discussed.
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