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Reliable oligonucleotide conformational ensemble generation in explicit solvent for force field assessment using reservoir replica exchange molecular dynamics simulations

Molecular dynamics force field development and assessment requires a reliable means for obtaining a well-converged conformational ensemble of a molecule in both a time-efficient and cost-effective manner. This remains a challenge for RNA because its rugged energy landscape results in slow conformati...

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Detalhes bibliográficos
Main Authors: Henriksen, Niel M., Roe, Daniel R., Cheatham, Thomas E.
Formato: Artigo
Idioma:Inglês
Publicado em: 2013
Assuntos:
Acesso em linha:https://ncbi.nlm.nih.gov/pmc/articles/PMC3775460/
https://ncbi.nlm.nih.gov/pubmed/23477537
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/jp400530e
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