Enhanced Conformational Sampling Using Replica Exchange with Collective-Variable Tempering

[Image: see text] 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....

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Detalles Bibliográficos
Autores principales: Gil-Ley, Alejandro, Bussi, Giovanni
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2015
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4364913/
https://www.ncbi.nlm.nih.gov/pubmed/25838811
http://dx.doi.org/10.1021/ct5009087

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4364913/
https://www.ncbi.nlm.nih.gov/pubmed/25838811
http://dx.doi.org/10.1021/ct5009087

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