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Issue 9, 2009
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Reaction energies computed with density functional theory correspond with a whole organism effect; modelling the Ames test for mutagenicity

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Abstract

A series of reactions of anilines and their metabolites have been treated with density functional theory to investigate if any of the computed energy changes correlate with mutagenicity.

Graphical abstract: Reaction energies computed with density functional theory correspond with a whole organism effect; modelling the Ames test for mutagenicity

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Publication details

The article was received on 22 Oct 2008, accepted on 08 Dec 2008 and first published on 06 Jan 2009


Article type: Communication
DOI: 10.1039/B818744D
Citation: Chem. Commun., 2009, 1094-1096
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    Reaction energies computed with density functional theory correspond with a whole organism effect; modelling the Ames test for mutagenicity

    A. G. Leach, R. Cann and S. Tomasi, Chem. Commun., 2009, 1094
    DOI: 10.1039/B818744D

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