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Combining X-Ray Crystallography with Small Angle X-Ray Scattering to Model Unstructured Regions of Nsa1 from S. Cerevisiae
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DiSCaMB: a software library for aspherical atom model X-ray scattering factor calculations with CPUs and GPUs

Michał L Chodkiewicz1, Szymon Migacz2, Witold Rudnicki2,3

  • 1Biological and Chemical Research Centre, Department of Chemistry, University of Warsaw, ulica Żwirki i Wigury 101, Warszawa, 02-089, Poland.

Journal of Applied Crystallography
|March 7, 2018
PubMed
Summary

A new software, DiSCaMB, enhances X-ray crystallography by using aspherical pseudoatoms for improved accuracy in structural parameters. This open-source library offers high performance for advanced electron density modeling in structural chemistry and molecular biology.

Keywords:
GPUmultipole modelrefinementstructure factors

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