Ontology highlight
ABSTRACT:
SUBMITTER: Daily MD
PROVIDER: S-EPMC3375699 | biostudies-literature | 2012 Mar
REPOSITORIES: biostudies-literature
Daily Michael D MD Makowski Lee L Phillips George N GN Cui Qiang Q
Chemical physics 20120301
While coarse-grained (CG) simulations provide an efficient approach to identify small- and large-scale motions important to protein conformational transitions, coupling with appropriate experimental validation is essential. Here, by comparing small-angle X-ray scattering (SAXS) predictions from CG simulation ensembles of adenylate kinase (AK) with a range of energetic parameters, we demonstrate that AK is flexible in solution in the absence of ligand and that a small population of the closed for ...[more]