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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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| Main Authors: | , , , , |
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| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
Cold Spring Harbor Laboratory Press
2006
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| 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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