Accurate macromolecular crystallographic refinement: incorporation of the linear scaling, semiempirical quantum-mechanics program DivCon into the PHENIX refinement package

Macromolecular crystallographic refinement relies on sometimes dubious stereochemical restraints and rudimentary energy functionals to ensure the correct geometry of the model of the macromolecule and any covalently bound ligand(s). The ligand stereochemical restraint file (CIF) requires a priori un...

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Detalhes bibliográficos
Main Authors: Borbulevych, Oleg Y., Plumley, Joshua A., Martin, Roger I., Merz, Kenneth M., Westerhoff, Lance M.
Formato: Artigo
Idioma:Inglês
Publicado em: International Union of Crystallography 2014
Assuntos:
Research Papers
Acesso em linha:https://ncbi.nlm.nih.gov/pmc/articles/PMC4014119/
https://ncbi.nlm.nih.gov/pubmed/24816093
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1107/S1399004714002260
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