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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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| 發表在: | J Chem Theory Comput |
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| Main Authors: | , , |
| 格式: | Artigo |
| 語言: | Inglês |
| 出版: |
2015
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| 主題: | |
| 在線閱讀: | 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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