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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Bibliographic Details
Main Authors: Borbulevych, Oleg Y., Plumley, Joshua A., Martin, Roger I., Merz, Kenneth M., Westerhoff, Lance M.
Format: Artigo
Language:Inglês
Published: International Union of Crystallography 2014
Subjects:
Research Papers
Online Access: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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