Thousands of biochemical cellular pathways are regulated by membrane-bound proteins and represent some of the most important pharmaceutical targets. Molecular dynamics is a prime method to examine the motions and functional changes of the phospholipid membranes and proteins. In a membrane-bound protein system, the protein and the phospholipid bilayer parameters and their interaction is essential for understanding the underlying dynamics and function of the membrane bound protein system. As a result of continued efforts to improve the quality of the Lipid12 force field in Amber it is now possible to computationally examine the structural and functional properties of important membrane-bound proteins. In this work we present an overview of development of Lipid11, a modular framework for phospholipids and focus on the refinement of the parameter sets for the upcoming Lipid12 force field. With Lipid12, it is possible to examine and refine drug-protein-membrane interactions at the surface of a phospholipid bilayer.

Modular amber lipid force field for the simulation of complex membranes and membrane bound proteins

245th National Meeting (2013)

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