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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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Detalhes bibliográficos
Main Authors: Arnautova, Yelena A., Abagyan, Ruben A., Totrov, Maxim
Formato: Artigo
Idioma:Inglês
Publicado em: 2011
Assuntos:
Acesso em linha: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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