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Paper
Faraday Discuss., 2010, 144, 347 - 357, DOI: 10.1039/b901996k
Hierarchical coarse-graining strategy for protein-membrane systems to access mesoscopic scales
Gary S. Ayton, Edward Lyman and Gregory A. Voth
An overall multiscale simulation strategy for large scale coarse-grain simulations of membrane protein systems is presented. The protein is modeled as a heterogeneous elastic network, while the lipids are modeled using the hybrid analytic-systematic (HAS) methodology, where in both cases atomistic level information obtained from molecular dynamics simulation is used to parameterize the model. A feature of this approach is that from the outset liposome length scales are employed in the simulation (i.e., on the order of ½ a million lipids plus protein). A route to develop highly coarse-grained models from molecular-scale information is proposed and results for N-BAR domain protein remodeling of a liposome are presented.
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