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Issue 4, 2016
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Robust molecular representations for modelling and design derived from atomic partial charges

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Abstract

Ab initio derived atomic partial charges offer a simple, yet informative representation of the molecular electron density. We demonstrate the potential of different partial charge schemes for molecular descriptor construction. NPA and CM5 charges turned out to be largely conformation-independent and constitute representations of choice for molecular modelling and design.

Graphical abstract: Robust molecular representations for modelling and design derived from atomic partial charges

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Article information


Submitted
20 Sep 2015
Accepted
09 Nov 2015
First published
16 Nov 2015

Chem. Commun., 2016,52, 681-684
Article type
Communication

Robust molecular representations for modelling and design derived from atomic partial charges

A. R. Finkelmann, A. H. Göller and G. Schneider, Chem. Commun., 2016, 52, 681
DOI: 10.1039/C5CC07887C

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