Ontology highlight
ABSTRACT:
SUBMITTER: Kaus JW
PROVIDER: S-EPMC4025579 | biostudies-literature | 2014 May
REPOSITORIES: biostudies-literature
Kaus Joseph W JW Arrar Mehrnoosh M McCammon J Andrew JA
The journal of physical chemistry. B 20140506 19
Conformational changes that occur upon ligand binding may be too slow to observe on the time scales routinely accessible using molecular dynamics simulations. The adaptive integration method (AIM) leverages the notion that when a ligand is either fully coupled or decoupled, according to λ, barrier heights may change, making some conformational transitions more accessible at certain λ values. AIM adaptively changes the value of λ in a single simulation so that conformations sampled at one value o ...[more]