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

29 July 2019, Version 1

Abstract

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.

Keywords

quantum crystallography
Hirshfeld atom refinement
Extremely Localized Molecular Orbitals
ELMO libraries
protein crystallography
coordination compounds
crystal structure refinement

Supplementary materials

Title
Description
Actions
Title
Supporting Information HAR-ELMO 14 06 19
Description
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Now Published

Fast and Accurate Quantum Crystallography: From Small to Large, from Light to Heavy [opens in a new tab]
Lorraine A. 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 journal article
The Journal of Physical Chemistry Letters , Volume 10, Issue 22
Online publication date: Oct 21, 2019

Version History

Jul 29, 2019 Version 1

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The content is available under CC BY NC ND 4.0 [opens in a new tab]

DOI

10.26434/chemrxiv.9120407.v1
D O I: 10.26434/chemrxiv.9120407.v1 [opens in a new tab]

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.

Author’s competing interest statement

The authors declare no conflict of interest

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