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Eliminating transition state calculations for faster and more accurate reactivity prediction in Sulfa-Michael additions relevant to human health and the environment (2022)
Journal Article
Townsend, P. A., Farrar, E. H., & Grayson, M. N. (2022). Eliminating transition state calculations for faster and more accurate reactivity prediction in Sulfa-Michael additions relevant to human health and the environment. ACS Omega, 7(30), 26945-26951. https://doi.org/10.1021/acsomega.2c03739

Fast and accurate computational approaches to predicting reactivity in sulfa-Michael additions are required for high-throughput screening in toxicology (e.g., predicting excess aquatic toxicity and skin sensitization), chemical synthesis, covalent dr... Read More about Eliminating transition state calculations for faster and more accurate reactivity prediction in Sulfa-Michael additions relevant to human health and the environment.

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.

Density functional theory transition-state modeling for the prediction of Ames mutagenicity in 1,4 Michael acceptors (2019)
Journal Article
Townsend, P. A., & Grayson, M. N. (2019). Density functional theory transition-state modeling for the prediction of Ames mutagenicity in 1,4 Michael acceptors. Journal of Chemical Information and Modeling, 59(12), 5099-5103. https://doi.org/10.1021/acs.jcim.9b00966

Assessing the safety of new chemicals, without introducing the need for animal testing, is a task of great importance. The Ames test, a widely used bioassay to assess mutagenicity, can be an expensive, wasteful process with animal-derived reagents. E... Read More about Density functional theory transition-state modeling for the prediction of Ames mutagenicity in 1,4 Michael acceptors.