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On the ability of molecular dynamics force fields to recapitulate NMR derived protein side chain order parameters

Molecular dynamics (MD) simulations have become a central tool for investigating various biophysical questions with atomistic detail. While many different proxies are used to qualify MD force fields, most are based on largely structural parameters such as the root mean square deviation from experime...

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Detalles Bibliográficos
Publicado en:Protein Sci
Main Authors: O'Brien, Evan S., Wand, A. Joshua, Sharp, Kim A.
Formato: Artigo
Idioma:Inglês
Publicado: John Wiley and Sons Inc. 2016
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Acceso en liña:https://ncbi.nlm.nih.gov/pmc/articles/PMC4941777/
https://ncbi.nlm.nih.gov/pubmed/26990788
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1002/pro.2922
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