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Development of a new physics-based internal coordinate mechanics force field (ICMFF) and its application to protein loop modeling
We report the development of ICMFF, new force field parameterized using a combination of experimental data for crystals of small molecules and quantum mechanics calculations. The main features of ICMFF include: (a) parameterization for the dielectric constant relevant to the condensed state (ε=2) in...
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| Autori principali: | , , |
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| Natura: | Artigo |
| Lingua: | Inglês |
| Pubblicazione: |
2011
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| Soggetti: | |
| Accesso online: | https://ncbi.nlm.nih.gov/pmc/articles/PMC3057902/ https://ncbi.nlm.nih.gov/pubmed/21069716 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1002/prot.22896 |
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