Ontology highlight
ABSTRACT:
SUBMITTER: Shehu A
PROVIDER: S-EPMC3164158 | biostudies-literature | 2009 Sep
REPOSITORIES: biostudies-literature
Shehu Amarda A Kavraki Lydia E LE Clementi Cecilia C
Proteins 20090901 4
We propose a multiscale exploration method to characterize the conformational space populated by a protein at equilibrium. The method efficiently obtains a large set of equilibrium conformations in two stages: first exploring the entire space at a coarse-grained level of detail, then narrowing a refined exploration to selected low-energy regions. The coarse-grained exploration periodically adds all-atom detail to selected conformations to ensure that the search leads to regions which maintain lo ...[more]