Lipid membranes and membrane bound proteins and ubiquitous throughout cellular processes, yet they are surprisingly challenging to simulate with molecular dynamics. Current force fields are still unable to reproduce experimental measures such as area per lipid and lipid order parameters of lipid bilayers without additional constraints such as constant surface tension. We have developed a modular platform for fitting the parameters of currently available lipid force fields in order to reproduce homogeneous and heterogeneous lipid bilayer macromolecular behavior. Using ab initio quantum mechanics, we continue to improve upon current parameter sets and have fitted new parameters for the lipid force field. This force field will be readily available and compatible with other molecular force fields for the simulation of mixed lipid and protein systems. The lipid force field will be released with the Amber molecular dynamics software package along with software utilities to prepare and analyze lipid systems.

AMBER-Lipid 11: A new modular lipid force field for molecular dynamics

243rd National Meeting (2012)

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