Academic Journal
Fast and accurate quantum crystallography: from small to large, from light to heavy
| Τίτλος: | Fast and accurate quantum crystallography: from small to large, from light to heavy |
|---|---|
| Συγγραφείς: | Malaspina, LA, Wieduwilt, EK, Bergmann, J, Kleemiss, F, Meyer, B, Ruiz-López, MF, Pal, R, Hupf, E, Beckmann, J, Piltz, RO, Edwards, AJ, Grabowsky, S, Genoni, A |
| Στοιχεία εκδότη: | American Chemical Society |
| Έτος έκδοσης: | 2025 |
| Συλλογή: | Australian Nuclear Science and Technology Organisation: ANSTO Publications Online |
| Θεματικοί όροι: | Crystallography, Electron density, Hydrogen, Molecules, Peptides, Proteins, Neutron diffraction |
| Περιγραφή: | 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 ; S.G. thanks the German Research Foundation (Deutsche Forschungsgemeinschaft DFG) for funding within the projects GR 4451/1-1 and GR 4451/2-1, J.B. within BE 3716/7-1, and E.H. for a research fellowship HU 2512/1-1. A.G. acknowledges the French Research Agency (ANR) for financial support of the Young Researcher Project QuMacroRef through Grant No. ANR-17-CE29-0005-01. The neutron-diffraction experiments of l-alanine were performed on the KOALA beamline of the OPAL reactor under the Australian Centre for Neutron Scattering proposal no. 6049. The authors acknowledge Dylan Jayatilaka (University of Western Australia) for helpful discussions, Benoı̂t Guillot (University of Lorraine) for providing experimental data of the Leu-enkephalin polypeptide, and Lukas Bučinský (Slovak University of Technology) for providing assistance with the relativistic refinement. |
| Τύπος εγγράφου: | article in journal/newspaper |
| Περιγραφή αρχείου: | Print-Electronic; application/pdf |
| Γλώσσα: | English |
| Relation: | 22; The Journal of Physical Chemistry Letters; https://doi.org/10.1021/acs.jpclett.9b02646; https://apo.ansto.gov.au/handle/10238/16054; 10 |
| DOI: | 10.1021/acs.jpclett.9b02646 |
| Διαθεσιμότητα: | https://apo.ansto.gov.au/handle/10238/16054 https://doi.org/10.1021/acs.jpclett.9b02646 |
| Αριθμός Καταχώρησης: | edsbas.CAB03B6E |
| Βάση Δεδομένων: | BASE |
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