Ontology highlight
ABSTRACT:
SUBMITTER: Ostermeir K
PROVIDER: S-EPMC5313199 | biostudies-literature | 2017
REPOSITORIES: biostudies-literature
Ostermeir Katja K Zacharias Martin M
PloS one 20170216 2
A molecular dynamics replica exchange based method has been developed that allows rapid identification of putative ligand binding sites on the surface of biomolecules. The approach employs a set of ambiguity restraints in replica simulations between receptor and ligand that allow close contacts in the reference replica but promotes transient dissociation in higher replicas. This avoids long-lived trapping of the ligand or partner proteins at nonspecific, sticky, sites on the receptor molecule an ...[more]