Outputs (9)

Photochemical fingerprinting is a sensitive probe for the detection of synthetic cannabinoid receptor agonists; toward robust point-of-care detection (2023)
Journal Article
Andrews, R. C., May, B., Hernández, F. J., Cozier, G. E., Townsend, P. A., Sutcliffe, O. B., …Pudney, C. R. (2023). Photochemical fingerprinting is a sensitive probe for the detection of synthetic cannabinoid receptor agonists; toward robust point-of-care detection. Analytical Chemistry, 95(2), 703–713. https://doi.org/10.1021/acs.analchem.2c02529

With synthetic cannabinoid receptor agonist (SCRA) use still prevalent across Europe and structurally advanced generations emerging, it is imperative that drug detection methods advance in parallel. SCRAs are a chemically diverse and evolving group,... Read More about Photochemical fingerprinting is a sensitive probe for the detection of synthetic cannabinoid receptor agonists; toward robust point-of-care detection.

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.

Comparing the performances of force fields in conformational searching of Hydrogen-bond-donating catalysts (2022)
Journal Article
Lewis-Atwell, T., Townsend, P. A., & Grayson, M. N. (2022). Comparing the performances of force fields in conformational searching of Hydrogen-bond-donating catalysts. Journal of Organic Chemistry, 87(9), 5703-5712. https://doi.org/10.1021/acs.joc.2c00066

Here, we compare the relative performances of different force fields for conformational searching of hydrogen-bond-donating catalyst-like molecules. We assess the force fields by their predictions of conformer energies, geometries, low-energy, nonred... Read More about Comparing the performances of force fields in conformational searching of Hydrogen-bond-donating catalysts.

The message on the bottle: Rethinking plastic labelling to better encourage sustainable use (2022)
Journal Article
Burrows, S. D., Ribeiro, F., O’Brien, S., Okoffo, E., Toapanta, T., Charlton, N., …Thomas, K. V. (2022). The message on the bottle: Rethinking plastic labelling to better encourage sustainable use. Environmental Science and Policy, 132(June 2022), 109-118. https://doi.org/10.1016/j.envsci.2022.02.015

Plastic pollution continues to worsen globally in volume and complexity. The complexity in plastic production, use and disposal is significant, highlighting the importance of clear communication to consumers. Yet despite this, poor plastic labelling... Read More about The message on the bottle: Rethinking plastic labelling to better encourage sustainable use.

Machine learning activation energies of chemical reactions (2021)
Journal Article
Lewis-Atwell, T., Townsend, P. A., & Grayson, M. N. (2022). Machine learning activation energies of chemical reactions. Wiley Interdisciplinary Reviews: Computational Molecular Science, 12(4), e1593. https://doi.org/10.1002/wcms.1593

Application of machine learning (ML) to the prediction of reaction activation barriers is a new and exciting field for these algorithms. The works covered here are specifically those in which ML is trained to predict the activation energies of homoge... Read More about Machine learning activation energies of chemical reactions.

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.

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.