Upgrade of D+ software for hierarchical modeling of X-ray scattering data from complex structures in solution, fibers and single orientations

Eytan Balken, Itai Ben-Nun, Amos Fellig, Daniel Khaykelson, Uri Raviv*, J. Ilavsky

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

2 Scopus citations

Abstract

This article presents an upgrade of the D+ software [Ginsburg et al. (2019). J. Appl. Cryst. 52, 219-242], expanding its hierarchical solution X-ray scattering modeling capabilities for fiber diffraction and single crystallographic orientations. This upgrade was carried out using the reciprocal grid algorithm [Ginsburg et al. (2016). J. Chem. Inf. Model. 56, 1518-1527], providing D+ its computational strength. Furthermore, the extensive modifications made to the Python API of D+ are described, broadening the X-ray analysis performed with D+ to account for the effects of the instrument-resolution function and polydispersity. In addition, structure-factor and radial-distribution-function modules were added, taking into account the effects of thermal fluctuations and intermolecular interactions. Finally, numerical examples demonstrate the usage and potential of the added features.

Original languageAmerican English
Pages (from-to)1295-1303
Number of pages9
JournalJournal of Applied Crystallography
Volume56
DOIs
StatePublished - 28 Jul 2023

Bibliographical note

Publisher Copyright:
© 2023 International Union of Crystallography. All rights reserved.

Keywords

  • D+ software
  • X-ray scattering
  • fiber diffraction
  • hierarchical modeling
  • orientations
  • polydispersity
  • structure factors

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