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

Andrew G. Leach; Rebecca Cann; Simone Tomasi

doi:10.1039/b818744d

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

Andrew G. Leach, Rebecca Cann, Simone Tomasi

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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.

Original language	English
Pages (from-to)	1094-1096
Number of pages	3
Journal	Chemical Communications
Issue number	9
DOIs	https://doi.org/10.1039/b818744d
Publication status	Published - 2009

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title = "Reaction energies computed with density functional theory correspond with a whole organism effect; modelling the Ames test for mutagenicity.",

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.",

author = "Leach, {Andrew G.} and Rebecca Cann and Simone Tomasi",

year = "2009",

doi = "10.1039/b818744d",

language = "English",

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journal = "Chemical Communications",

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publisher = "Royal Society of Chemistry",

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AU - Leach, Andrew G.

AU - Cann, Rebecca

AU - Tomasi, Simone

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N2 - 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.

AB - 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.

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DO - 10.1039/b818744d

M3 - Article

SN - 1359-7345

SP - 1094

EP - 1096

JO - Chemical Communications

JF - Chemical Communications

IS - 9

ER -

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

Abstract

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