Fast and accurate quantum crystallography: from small to large, from light to heavy

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dc.contributor.authorMalaspina, LAen_AU
dc.contributor.authorWieduwilt, EKen_AU
dc.contributor.authorBergmann, Jen_AU
dc.contributor.authorKleemiss, Fen_AU
dc.contributor.authorMeyer, Ben_AU
dc.contributor.authorRuiz-López, MFen_AU
dc.contributor.authorPal, Ren_AU
dc.contributor.authorHupf, Een_AU
dc.contributor.authorBeckmann, Jen_AU
dc.contributor.authorPiltz, ROen_AU
dc.contributor.authorEdwards, AJen_AU
dc.contributor.authorGrabowsky, Sen_AU
dc.contributor.authorGenoni, Aen_AU
dc.date.accessioned2025-03-14T01:39:45Zen_AU
dc.date.available2025-03-14T01:39:45Zen_AU
dc.date.issued2019-10-21en_AU
dc.date.statistics2025-03-06en_AU
dc.description.abstractThe 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 Societyen_AU
dc.description.sponsorshipS.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.en_AU
dc.format.mediumPrint-Electronicen_AU
dc.identifier.citationMalaspina, 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.9b02646en_AU
dc.identifier.issn1948-7185en_AU
dc.identifier.issue22en_AU
dc.identifier.journaltitleThe Journal of Physical Chemistry Lettersen_AU
dc.identifier.pagination6973-6982en_AU
dc.identifier.urihttps://doi.org/10.1021/acs.jpclett.9b02646en_AU
dc.identifier.urihttps://apo.ansto.gov.au/handle/10238/16054en_AU
dc.identifier.volume10en_AU
dc.languageEnglishen_AU
dc.language.isoenen_AU
dc.publisherAmerican Chemical Societyen_AU
dc.subjectCrystallographyen_AU
dc.subjectElectron densityen_AU
dc.subjectHydrogenen_AU
dc.subjectMoleculesen_AU
dc.subjectPeptidesen_AU
dc.subjectProteinsen_AU
dc.subjectNeutron diffractionen_AU
dc.titleFast and accurate quantum crystallography: from small to large, from light to heavyen_AU
dc.typeJournal Articleen_AU
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