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SOP‐GPU: influence of solvent‐induced hydrodynamic interactions on dynamic structural transitions in protein assemblies

Hydrodynamic interactions (HI) are incorporated into Langevin dynamics of the C(α)‐based protein model using the Truncated Expansion approximation (TEA) to the Rotne–Prager–Yamakawa diffusion tensor. Computational performance of the obtained GPU realization demonstrates the model's capability f...

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Detalles Bibliográficos
Publicado en:J Comput Chem
Autores principales: Alekseenko, Andrey, Kononova, Olga, Kholodov, Yaroslav, Marx, Kenneth A., Barsegov, Valeri
Formato: Artigo
Lenguaje:Inglês
Publicado: John Wiley and Sons Inc. 2016
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Acceso en línea:https://ncbi.nlm.nih.gov/pmc/articles/PMC5021127/
https://ncbi.nlm.nih.gov/pubmed/27015749
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1002/jcc.24368
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