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Use of Decoys to Optimize an All-Atom Force Field Including Hydration

A novel method of parameter optimization is proposed. It makes use of large sets of decoys generated for six nonhomologous proteins with different architecture. Parameter optimization is achieved by creating a free energy gap between sets of nativelike and nonnative conformations. The method is appl...

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Autors principals: Arnautova, Yelena A., Scheraga, Harold A.
Format: Artigo
Idioma:Inglês
Publicat: The Biophysical Society 2008
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Accés en línia:https://ncbi.nlm.nih.gov/pmc/articles/PMC2517034/
https://ncbi.nlm.nih.gov/pubmed/18502794
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1529/biophysj.108.133587
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