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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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Detalhes bibliográficos
Publicado no:J Comput Chem
Main Authors: Alekseenko, Andrey, Kononova, Olga, Kholodov, Yaroslav, Marx, Kenneth A., Barsegov, Valeri
Formato: Artigo
Idioma:Inglês
Publicado em: John Wiley and Sons Inc. 2016
Assuntos:
Acesso em linha: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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