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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....
| Autores principales: | , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American
Chemical Society
2015
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| 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 |