Ontology highlight
ABSTRACT:
SUBMITTER: Bowerman S
PROVIDER: S-EPMC5492730 | biostudies-literature | 2016
REPOSITORIES: biostudies-literature
Bowerman S S Wereszczynski J J
Methods in enzymology 20160620
Allosteric networks allow enzymes to transmit information and regulate their catalytic activities over vast distances. In principle, molecular dynamics (MD) simulations can be used to reveal the mechanisms that underlie this phenomenon; in practice, it can be difficult to discern allosteric signals from MD trajectories. Here, we describe how MD simulations can be analyzed to reveal correlated motions and allosteric networks, and provide an example of their use on the coagulation enzyme thrombin. ...[more]