Solid-State NMR-Restrained Ensemble Dynamics of a Membrane Protein in Explicit Membranes.

ABSTRACT: Solid-state NMR has been used to determine the structures of membrane proteins in native-like lipid bilayer environments. Most structure calculations based on solid-state NMR observables are performed using simulated annealing with restrained molecular dynamics and an energy function, where all nonbonded interactions are represented by a single, purely repulsive term with no contributions from van der Waals attractive, electrostatic, or solvation energy. To our knowledge, this is the first application of an ensemble dynamics technique performed in explicit membranes that uses experimental solid-state NMR observables to obtain the refined structure of a membrane protein together with information about its dynamics and its interactions with lipids. Using the membrane-bound form of the fd coa

SUBMITTER: Cheng X 

PROVIDER: S-EPMC4407261 | biostudies-literature | 2015 Apr

REPOSITORIES: biostudies-literature