Reaction energies computed with density functional theory correspond with a whole organism effect; modelling the Ames test for mutagenicity‡
Literature Information
Publication Date
2009-01-06
DOI
10.1039/B818744D
Impact Factor
6.222
Authors
Andrew G. Leach, Rebecca Cann, Simone Tomasi
View Original
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.
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Source Journal
Chemical Communications
CiteScore:
8.6
Self-citation Rate:
4.7%
Articles per Year:
2458
ChemComm publishes urgent research which is of outstanding significance and interest to experts in the field, while also appealing to the journal’s broad chemistry readership. Our communication format is ideally suited to short, urgent studies that are of such importance that they require accelerated publication. Our scope covers all topics in chemistry, and research at the interface of chemistry and other disciplines (such as materials science, nanoscience, physics, engineering and biology) where there is a significant novelty in the chemistry aspects. Major topic areas covered include: Analytical Chemistry Catalysis Chemical Biology and medicinal chemistry Computational Chemistry and Machine Learning Energy and sustainable chemistry Environmental Chemistry Green Chemistry Inorganic Chemistry Materials Chemistry Nanoscience Organic Chemistry Physical Chemistry Polymer Chemistry Supramolecular Chemistry
Recommended Compounds
![[3-Fluoro-4-(1-pyrrolidinylcarbonyl)phenyl]boronic acid structure](https://static.chemtradehub.com/structs/874/874289-09-5-e3d4.webp "[3-Fluoro-4-(1-pyrrolidinylcarbonyl)phenyl]boronic acid structure")
[3-Fluoro-4-(1-pyrrolidinylcarbonyl)phenyl]boronic acid
CAS Number:
874289-09-5
Molecular Formula:
C11H13BFNO3
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