Jump to main content
Jump to site search

Volume 144, 2010
Previous Article Next Article

Hierarchical coarse-graining strategy for protein-membrane systems to access mesoscopic scales

Author affiliations

Abstract

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.

Back to tab navigation

Publication details

The article was received on 30 Jan 2009, accepted on 24 Feb 2009 and first published on 04 Aug 2009


Article type: Paper
DOI: 10.1039/B901996K
Citation: Faraday Discuss., 2010,144, 347-357
  •   Request permissions

    Hierarchical coarse-graining strategy for protein-membrane systems to access mesoscopic scales

    G. S. Ayton, E. Lyman and G. A. Voth, Faraday Discuss., 2010, 144, 347
    DOI: 10.1039/B901996K

Search articles by author

Spotlight

Advertisements