fragHAR: towards ab initio quantum-crystallographic X-ray structure refinement for polypeptides and proteins

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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Bibliographic Details
Main Authors: Justin Bergmann, Max Davidson, Esko Oksanen, Ulf Ryde, Dylan Jayatilaka
Format: Article
Language:English
Published: International Union of Crystallography 2020-03-01
Series:IUCrJ
Subjects:
hirshfeld atom refinement
quantum crystallography
peptides
h atoms
Online Access:http://scripts.iucr.org/cgi-bin/paper?S2052252519015975

Internet

http://scripts.iucr.org/cgi-bin/paper?S2052252519015975

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