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Protein simulations in fluids: coupling the OPEP coarse-grained force field with hydrodynamics
A novel simulation framework that integrates the OPEP coarse-grained (CG) model for proteins with the Lattice Boltzmann (LB) methodology to account for the fluid solvent at mesoscale level, is presented. OPEP is a very efficient, water-free and electrostatic-free force field that reproduces at quasi...
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| Publicado en: | J Chem Theory Comput |
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| Autores principales: | , , |
| Formato: | Artigo |
| Lenguaje: | Inglês |
| Publicado: |
2015
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| Materias: | |
| Acceso en línea: | https://ncbi.nlm.nih.gov/pmc/articles/PMC5242371/ https://ncbi.nlm.nih.gov/pubmed/26574390 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/ct501015h |
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