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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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Publication details

The article was received on 20 Sep 2015, accepted on 09 Nov 2015 and first published on 16 Nov 2015


Article type: Communication
DOI: 10.1039/C5CC07887C
Chem. Commun., 2016,52, 681-684

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    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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