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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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| Publicado en: | J Comput Chem |
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| Autores principales: | , , , , |
| Formato: | Artigo |
| Lenguaje: | Inglês |
| Publicado: |
John Wiley and Sons Inc.
2016
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| Materias: | |
| 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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