Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials
Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials
5 years ago

A theoretical-electron-density databank using a model of real and virtual spherical atoms

A theoretical-electron-density databank using a model of real and virtual spherical atoms
Claude Lecomte, Benoit Guillot, Theo Leduc, Christian Jelsch, Slawomir Domagala, Ayoub Nassour
A database describing the electron density of common chemical groups using combinations of real and virtual spherical atoms is proposed, as an alternative to the multipolar atom modelling of the molecular charge density. Theoretical structure factors were computed from periodic density functional theory calculations on 38 crystal structures of small molecules and the charge density was subsequently refined using a density model based on real spherical atoms and additional dummy charges on the covalent bonds and on electron lone-pair sites. The electron-density parameters of real and dummy atoms present in a similar chemical environment were averaged on all the molecules studied to build a database of transferable spherical atoms. Compared with the now-popular databases of transferable multipolar parameters, the spherical charge modelling needs fewer parameters to describe the molecular electron density and can be more easily incorporated in molecular modelling software for the computation of electrostatic properties. The construction method of the database is described. In order to analyse to what extent this modelling method can be used to derive meaningful molecular properties, it has been applied to the urea molecule and to biotin/streptavidin, a protein/ligand complex.A spherical-electron-density database with additional spherical scattering centres located on bonds and lone-pair sites is created for charge-density modelling.

Publisher URL: http://onlinelibrary.wiley.com/resolve/doi

DOI: 10.1107/S2052520617008204

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