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fragHAR: towards ab initio quantum-crystallographic X-ray structure refinement for polypeptides and proteins
The first ab initio aspherical structure refinement against experimental X-ray structure factors for polypeptides and proteins using a fragmentation approach to break up the protein into residues and solvent, thereby speeding up quantum-crystallographic Hirshfeld atom refinement (HAR) calculations,...
| Autores principales: | , , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
International Union of Crystallography
2020
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| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7055371/ https://www.ncbi.nlm.nih.gov/pubmed/32148844 http://dx.doi.org/10.1107/S2052252519015975 |