Ontology highlight
ABSTRACT:
SUBMITTER: Gil-Ley A
PROVIDER: S-EPMC4364913 | biostudies-literature | 2015 Mar
REPOSITORIES: biostudies-literature
Gil-Ley Alejandro A Bussi Giovanni G
Journal of chemical theory and computation 20150301 3
The computational study of conformational transitions in RNA and proteins with atomistic molecular dynamics often requires suitable enhanced sampling techniques. We here introduce a novel method where concurrent metadynamics are integrated in a Hamiltonian replica-exchange scheme. The ladder of replicas is built with different strengths of the bias potential exploiting the tunability of well-tempered metadynamics. Using this method, free-energy barriers of individual collective variables are sig ...[more]