Fast and accurate quantum crystallography: from small to large, from light to heavy
Loading...
Date
2019-10-21
Journal Title
Journal ISSN
Volume Title
Publisher
American Chemical Society
Abstract
The coupling of the crystallographic refinement technique Hirshfeld atom refinement (HAR) with the recently constructed libraries of extremely localized molecular orbitals (ELMOs) gives rise to the new quantum-crystallographic method HAR-ELMO. This method is significantly faster than HAR but as accurate and precise, especially concerning the free refinement of hydrogen atoms from X-ray diffraction data, so that the first fully quantum-crystallographic refinement of a protein is presented here. However, the promise of HAR-ELMO exceeds large molecules and protein crystallography. In fact, it also renders possible electron-density investigations of heavy elements in small molecules and facilitates the detection and isolation of systematic errors from physical effects. © 2019 American Chemical Society
Description
Keywords
Crystallography, Electron density, Hydrogen, Molecules, Peptides, Proteins, Neutron diffraction
Citation
Malaspina, L. A., Wieduwilt, E. K., Bergmann, J., Kleemiss, F., Meyer, B., Ruiz-López, M. F., Pal, R., Hupf, E., Beckmann, J., Piltz, R. O., Edwards, A. J., Grabowsky, S., & Genoni, A. (2019). Fast and accurate quantum crystallography: from small to large, from light to heavy. The Journal of Physical Chemistry Letters, 10(22), 6973-6982. doi:10.1021/acs.jpclett.9b02646