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Gay-Berne and electrostatic multipole based coarse-grain potential in implicit solvent
A general, transferable coarse-grain (CG) framework based on the Gay-Berne potential and electrostatic point multipole expansion is presented for polypeptide simulations. The solvent effect is described by the Generalized Kirkwood theory. The CG model is calibrated using the results of all-atom simu...
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| Huvudupphovsmän: | , , , , |
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| Materialtyp: | Artigo |
| Språk: | Inglês |
| Publicerad: |
American Institute of Physics
2011
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| Ämnen: | |
| Länkar: | https://ncbi.nlm.nih.gov/pmc/articles/PMC3298552/ https://ncbi.nlm.nih.gov/pubmed/22029338 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1063/1.3651626 |
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