Coarse-grained models use a reduced representation of the system to reduce the computational cost of a simulation, in effect trading fidelity for efficiency.  This has been a productive tradeoff, particularly for biological membranes, where coarse-grained models have become very popular for simulating a variety of lipid systems.  However, the most commonly used formalisms only incorporate electrostatics in a limited way, and represent each particle as a sphere.  As a result, these models often do not perform as well when applied to highly charged systems, where electrostatics and solvation play a critical role.  Here, we present a new coarse-grained model for lipids, building on a previously developed formalism utilitzing multipoles to represent the electrostatics and the Gay-Berne potential for the repulsion-dispersion interactions (Golubkov & Ren, JCP, 2006, 125,064103; Golubkov et al., PCCP, 2008, 10, 2050).

Simulating lipid membranes using a generalized coarse-grained model with dipoles and elliptical particles

244th National Meeting (2012)

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