Determination of membrane-insertion free energies by molecular dynamics simulations.

ABSTRACT: The accurate prediction of membrane-insertion probability for arbitrary protein sequences is a critical challenge to identifying membrane proteins and determining their folded structures. Although algorithms based on sequence statistics have had moderate success, a complete understanding of the energetic factors that drive the insertion of membrane proteins is essential to thoroughly meeting this challenge. In the last few years, numerous attempts to define a free-energy scale for amino-acid insertion have been made, yet disagreement between most experimental and theoretical scales persists. However, for a recently resolved water-to-bilayer scale, it is found that molecular dynamics simulations that carefully mimic the conditions of the experiment can reproduce experimental free energies,

SUBMITTER: Gumbart J 

PROVIDER: S-EPMC3283816 | biostudies-literature | 2012 Feb

REPOSITORIES: biostudies-literature