Current force fields for phospholipids only include a few select head and tail combinations making it difficult to build complex membrane structures. In this talk we provide an overview of a newly developed extensible force field for simulating complex phospholipids. The force field supports all major phospholipid head groups and tails as well as cholesterol. The design approach is such that one can mix and match head groups and tails as required allowing all major phospholipids to be simulated. The lipid force field has been designed to be compatible with all other AMBER force fields allowing membrane bound proteins to be effectively simulated. We are currently optimizing parameters to be able to simulate membrane systems under isotropic constant pressure. We provide details of the parameterization approach, including the methods used to create independent head and tail units as well as an overview of the validation approaches used.

Developing a comprehensive modular phospholipid force field for AMBER.

243rd National Meeting (2012)

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