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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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| Publicado no: | J Chem Theory Comput |
|---|---|
| Main Authors: | , |
| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
American
Chemical Society
2015
|
| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC4364913/ https://ncbi.nlm.nih.gov/pubmed/25838811 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/ct5009087 |
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