A Practical Implicit Membrane Potential for NMR Structure Calculations of Membrane Proteins.

ABSTRACT: The highly anisotropic environment of the lipid bilayer membrane imposes significant constraints on the structures and functions of membrane proteins. However, NMR structure calculations typically use a simple repulsive potential that neglects the effects of solvation and electrostatics, because explicit atomic representation of the solvent and lipid molecules is computationally expensive and impractical for routine NMR-restrained calculations that start from completely extended polypeptide templates. Here, we describe the extension of a previously described implicit solvation potential, eefxPot, to include a membrane model for NMR-restrained calculations of membrane protein structures in XPLOR-NIH. The key components of eefxPot are an energy term for solvation free energy that works toget

SUBMITTER: Tian Y 

PROVIDER: S-EPMC4572468 | biostudies-literature | 2015 Aug

REPOSITORIES: biostudies-literature