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Fast and Accurate Quantum Crystallography: from Small to Large, from Light to Heavy

preprint
revised on 30.07.2019, 05:59 and posted on 30.07.2019, 16:04 by Lorraine Malaspina, Erna K. Wieduwilt, Justin Bergmann, Florian Kleemiss, Benjamin Meyer, Manuel F. Ruiz-López, Rumpa Pal, Emanuel Hupf, Jens Beckmann, Ross O. Piltz, Alison J. Edwards, Simon Grabowsky, Alessandro Genoni
The Hirshfeld Atom Refinement (HAR) technique is coupled with the recently constructed libraries of Extremely Localized molecular Orbitals (ELMOs) to perform fast, accurate and precise quantum crystallographic refinement of polypeptides, proteins and also molecules containing heavy elements.

Funding

ANR-17-CE29-0005-01 (Agence Nationale de la Recherche - ANR (French Research Agency): financial support of the Young Researcher Project QuMacroRef to Alessandro Genoni)

GR 4451/1-1 (Deutsche Forschungsgemeinschaf - DFG (German Research Agency): financial support to Simon Grabowsky)

GR 4451/2-1 (Deutsche Forschungsgemeinschaf - DFG (German Research Agency): financial support to Simon Grabowsky)

BE 3716/7-1 (Deutsche Forschungsgemeinschaf - DFG (German Research Agency): financial support to Jens Beckmann)

HU 2512/1-1 (Deutsche Forschungsgemeinschaf - DFG (German Research Agency): fellowship to Emanuel Hupf)

Proposal no. 6049 at the KOALA beamline of the OPAL reactor under the Australian Centre for Neutron Scattering.

History

Email Address of Submitting Author

alessandro.genoni@univ-lorraine.fr

Institution

CNRS & Université de Lorraine

Country

France

ORCID For Submitting Author

0000-0002-3511-4855

Declaration of Conflict of Interest

The authors declare no conflict of interest

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