All Outputs (3)

Reactivity prediction in aza-Michael additions without transition state calculations: The Ames test for mutagenicity (2020)
Journal Article
Townsend, P. A., & Grayson, M. N. (2020). Reactivity prediction in aza-Michael additions without transition state calculations: The Ames test for mutagenicity. Chemical Communications, 56(88), 13661-13664. https://doi.org/10.1039/d0cc05681b

Animal testing remains a contentious ethical issue in predictive toxicology. Thus, a fast, versatile, low-cost quantum chemical model is presented for predicting the risk of Ames mutagenicity in a series of 1,4 Michael acceptor type compounds. This f... Read More about Reactivity prediction in aza-Michael additions without transition state calculations: The Ames test for mutagenicity.

Density functional theory in the prediction of mutagenicity: A perspective (2020)
Journal Article
Townsend, P. A., & Grayson, M. N. (2021). Density functional theory in the prediction of mutagenicity: A perspective. Chemical Research in Toxicology, 34(2), 179-188. https://doi.org/10.1021/acs.chemrestox.0c00113

As a field, computational toxicology is concerned with using in silico models to predict and understand the origins of toxicity. It is fast, relatively inexpensive, and avoids the ethical conundrum of using animals in scientific experimentation. In t... Read More about Density functional theory in the prediction of mutagenicity: A perspective.

Comparisons of different force fields in conformational analysis and searching of organic molecules: A review (2020)
Journal Article
Lewis-Atwell, T., Townsend, P. A., & Grayson, M. N. (2020). Comparisons of different force fields in conformational analysis and searching of organic molecules: A review. Tetrahedron, 79, 131865. https://doi.org/10.1016/j.tet.2020.131865

This review aims to examine literature where different force fields are compared by their performances in conformational analysis and searching of organic molecules. Conformational analysis studies are those where energies and/or geometries of confor... Read More about Comparisons of different force fields in conformational analysis and searching of organic molecules: A review.