Jump to main content
Jump to site search
Access to RSC content Close the message box

Continue to access RSC content when you are not at your institution. Follow our step-by-step guide.


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

Article information


Submitted
30 Jan 2009
Accepted
24 Feb 2009
First published
04 Aug 2009

Faraday Discuss., 2010,144, 347-357
Article type
Paper

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

Social activity

Search articles by author

Spotlight

Advertisements