SAXS-guided Enhanced Unbiased Sampling for Structure Determination of Proteins and Complexes.

ABSTRACT: Molecular simulations can be utilized to predict protein structure ensembles and dynamics, though sufficient sampling of molecular ensembles and identification of key biologically relevant conformations remains challenging. Low-resolution experimental techniques provide valuable structural information on biomolecule at near-native conditions, which are often combined with molecular simulations to determine and refine protein structural ensembles. In this study, we demonstrate how small angle x-ray scattering (SAXS) information can be incorporated in Markov state model-based adaptive sampling strategy to enhance time efficiency of unbiased MD simulations and identify functionally relevant conformations of proteins and complexes. Our results show that using SAXS data combined with additional

SUBMITTER: Zhao C 

PROVIDER: S-EPMC6288155 | biostudies-literature | 2018 Dec

REPOSITORIES: biostudies-literature