Monte Carlo simulations of peptide-membrane interactions with the MCPep web server.

ABSTRACT: The MCPep server (http://bental.tau.ac.il/MCPep/) is designed for non-experts wishing to perform Monte Carlo (MC) simulations of helical peptides in association with lipid membranes. MCPep is a web implementation of a previously developed MC simulation model. The model has been tested on a variety of peptides and protein fragments. The simulations successfully reproduced available empirical data and provided new molecular insights, such as the preferred locations of peptides in the membrane and the contribution of individual amino acids to membrane association. MCPep simulates the peptide in the aqueous phase and membrane environments, both described implicitly. In the former, the peptide is subjected solely to internal conformational changes, and in the latter, each MC cycle includes addi

SUBMITTER: Gofman Y 

PROVIDER: S-EPMC3394254 | biostudies-literature | 2012 Jul

REPOSITORIES: biostudies-literature