期刊
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
卷 10, 期 22, 页码 6973-6982出版社
AMER CHEMICAL SOC
DOI: 10.1021/acs.jpclett.9b02646
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资金
- German Research Foundation (Deutsche Forschungsgemeinschaft DFG) [GR 4451/1-1, GR 4451/2-1, BE 3716/7-1, HU 2512/1-1]
- French Research Agency (ANR) of the Young Researcher Project QuMacroRef [ANR-17-CE29-0005-01]
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.
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