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Critical assessment of quantum mechanics based energy restraints in protein crystal structure refinement

A critical evaluation of the performance of X-ray refinement protocols using various energy functions is presented using the bovine pancreatic trypsin inhibitor (BPTI) protein. The four potential energy functions we explored include: (1) fully quantum mechanical calculations; (2) one based on an inc...

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Detalhes bibliográficos
Main Authors: Yu, Ning, Li, Xue, Cui, Guanglei, Hayik, Seth A., Merz, Kenneth M.
Formato: Artigo
Idioma:Inglês
Publicado em: Cold Spring Harbor Laboratory Press 2006
Assuntos:
Acesso em linha:https://ncbi.nlm.nih.gov/pmc/articles/PMC2242432/
https://ncbi.nlm.nih.gov/pubmed/17132861
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1110/ps.062343206
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