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

Research output: Contribution to journalArticlepeer-review

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 languageEnglish
Pages (from-to)1094-1096
Number of pages3
JournalChemical Communications
Issue number9
DOIs
Publication statusPublished - 2009

Fingerprint

Dive into the research topics of 'Reaction energies computed with density functional theory correspond with a whole organism effect; modelling the Ames test for mutagenicity.'. Together they form a unique fingerprint.

Cite this