High Performance Computing PP-Distance Algorithms to Generate X-ray Spectra from 3D Models.

ABSTRACT: X-ray crystallography is a powerful method that has significantly contributed to our understanding of the biological function of proteins and other molecules. This method relies on the production of crystals that, however, are usually a bottleneck in the process. For some molecules, no crystallization has been achieved or insufficient crystals were obtained. Some other systems do not crystallize at all, such as nanoparticles which, because of their dimensions, cannot be treated by the usual crystallographic methods. To solve this, whole pair distribution function has been proposed to bridge the gap between Bragg and Debye scattering theories. To execute a fitting, the spectra of several different constructs, composed of millions of particles each, should be computed using a particle-pair o

SUBMITTER: Gonzalez C 

PROVIDER: S-EPMC9570381 | biostudies-literature | 2022 Sep

REPOSITORIES: biostudies-literature