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,...

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Detalles Bibliográficos
Autores principales: Bergmann, Justin, Davidson, Max, Oksanen, Esko, Ryde, Ulf, Jayatilaka, Dylan
Formato: Online Artículo Texto
Lenguaje:English
Publicado: International Union of Crystallography 2020
Materias:
Research Letters
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

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7055371/
https://www.ncbi.nlm.nih.gov/pubmed/32148844
http://dx.doi.org/10.1107/S2052252519015975

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