Development of a novel dual-enzyme screen-printed amperometric biosensor for the analysis of esterified fatty acids (2023)
Journal Article
Smart, A., Crew, A., Doran, O., & Hart, J. (2023). Development of a novel dual-enzyme screen-printed amperometric biosensor for the analysis of esterified fatty acids. Journal of Food Composition and Analysis, 122, Article 105488. https://doi.org/10.1016/j.jfca.2023.105488

This paper describes, for the first time, the development of a novel trilinolein biosensor based on the immobilisation of lipase and lipoxygenase (LOX) onto a cobalt phthalocyanine screen-printed carbon electrode (CoPC-SPCE) in conjunction with amper... Read More about Development of a novel dual-enzyme screen-printed amperometric biosensor for the analysis of esterified fatty acids.

A non-faradaic impedimetric biosensor for monitoring of caspase 9 in mammalian cell culture (2023)
Journal Article
Chen, B., Kiely, J., Luxton, R., & Williams, I. (2023). A non-faradaic impedimetric biosensor for monitoring of caspase 9 in mammalian cell culture. Bioelectrochemistry, 153, Article 108456. https://doi.org/10.1016/j.bioelechem.2023.108456

Lower yields and poorer quality of biopharmaceutical products result from cell death in bioreactors. Such cell death is commonly associated with programmed cell death or apoptosis. During apoptosis, caspases are activated and cause a cascade of event... Read More about A non-faradaic impedimetric biosensor for monitoring of caspase 9 in mammalian cell culture.

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.

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.

Propofol detection for monitoring of intravenous anaesthesia: A review (2021)
Journal Article
Ferrier, D., Kiely, J., & Luxton, R. (2022). Propofol detection for monitoring of intravenous anaesthesia: A review. Journal of Clinical Monitoring and Computing, 36, 315-323. https://doi.org/10.1007/s10877-021-00738-5

This paper presents a review of established and emerging methods for detecting and quantifying the intravenous anaesthetic propofol in solution. There is growing evidence of numerous advantages of total intravenous anaesthesia using propofol compared... Read More about Propofol detection for monitoring of intravenous anaesthesia: A review.

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.

A new method for urine electrofiltration and long term power enhancement using surface modified anodes with activated carbon in ceramic microbial fuel cells (2020)
Journal Article
Gajda, I., You, J., Santoro, C., Greenman, J., & Ieropoulos, I. A. (2020). A new method for urine electrofiltration and long term power enhancement using surface modified anodes with activated carbon in ceramic microbial fuel cells. Electrochimica Acta, 353, Article 136388. https://doi.org/10.1016/j.electacta.2020.136388

This work is presenting for the first time the use of inexpensive and efficient anode material for boosting power production, as well as improving electrofiltration of human urine in tubular microbial fuel cells (MFCs). The MFCs were constructed usin... Read More about A new method for urine electrofiltration and long term power enhancement using surface modified anodes with activated carbon in ceramic microbial fuel cells.

Screen-printed carbon based biosensors and their applications in agri-food safety (2020)
Journal Article
Smart, A., Crew, A., Pemberton, R., Hughes, G., Doran, O., & Hart, J. P. (2020). Screen-printed carbon based biosensors and their applications in agri-food safety. Trends in Analytical Chemistry, 127, Article 115898. https://doi.org/10.1016/j.trac.2020.115898

This review focuses on the ways in which screen-printed carbon electrodes have been tailored with different biorecognition elements, including enzymes, antibodies, and aptamers, often with other modifiers, such as mediators and nanoparticles, to prod... Read More about Screen-printed carbon based biosensors and their applications in agri-food safety.

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.

Surface water characteristics and trace metals level of the Bonny/New Calabar River Estuary, Niger Delta, Nigeria (2015)
Journal Article
Onojake, M. C., Sikoki, F. D., Omokheyeke, O., & Akpiri, R. U. (2017). Surface water characteristics and trace metals level of the Bonny/New Calabar River Estuary, Niger Delta, Nigeria. Applied Water Science, 7(2), 951-959. https://doi.org/10.1007/s13201-015-0306-y

Surface water samples from three stations in the Bonny/New Calabar River Estuary were analyzed for the physicochemical characteristics and trace metal level in 2011 and 2012, respectively. Results show pH ranged from 7.56 to 7.88mg/L; conductivity, 3... Read More about Surface water characteristics and trace metals level of the Bonny/New Calabar River Estuary, Niger Delta, Nigeria.