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ABSTRACT:
SUBMITTER: Bergmann J
PROVIDER: S-EPMC7055371 | biostudies-literature | 2020 Mar
REPOSITORIES: biostudies-literature
Bergmann Justin J Davidson Max M Oksanen Esko E Ryde Ulf U Jayatilaka Dylan D
IUCrJ 20200117 Pt 2
The first <i>ab initio</i> 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, is described. It it found that the geometric and atomic displacement parameters from the new fragHAR method are essentially unchanged from a HAR on the complete unfragmented system when tested ...[more]