Research outputs per year
Research outputs per year
Personal profile
Biography
UResearch Activity
My work focuses on the application of molecular modelling methods to a wide range of chemical and biological areas. I am the director of the University's Centre for Molecular Design (CMD). We work closely with both both internal and external research groups to provide modelling work in support of experimental studies. The CMD is also an important part of the University's Centre for Enzyme Innovation.
Key Research Topics
1. Catalysis
We use computer simulations to help solve the structure of complex catalytic materials. Notable examples of success include our work on NU-87 and STA-20. Computational methods have also been used to look at the relationshiip between different zeolite structures and the SDAs (Structure Directing Agents) that have been used in their synthesis. By improving our fundamental understanding of this relationship we have been successful in designing new SDAs for new targets.
2. Microporous Materials and Drug Delivery
A combination of theroy and experiment is being used to optimise the use of mesoporous and microporous materials for controlled release. One key goal is the identification of the best material to use for the delivery of a particular drug.
3. Modelling Proteins and Enzymes
A range of modelling techniques have been used to investigate the structure and properties of enzymes and proteins. Docking methods are also used to identify new drug molecules for candidate structures.
Research Interests
- Molecular modelling
- Quantum mechanics
- Solid-State chemistry
Expertise related to UN Sustainable Development Goals
In 2015, UN member states agreed to 17 global Sustainable Development Goals (SDGs) to end poverty, protect the planet and ensure prosperity for all. This person’s work contributes towards the following SDG(s):
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Collaborations and top research areas from the last five years
Recent external collaboration on country/territory level. Dive into details by clicking on the dots or
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Schisandrin B suppresses colon cancer growth by inducing cell cycle arrest and apoptosis: molecular mechanism and therapeutic potential
Co, V. A., El-Nezami, H., Liu, Y., Twum, B., Dey, P., Cox, P. A., Joseph, S., Agbodjan-Dossou, R., Sabzichi, M., Draheim, R. & Wan, M. L. Y., 8 Mar 2024, In: ACS Pharmacology & Translational Science. 7, 3, p. 863-877Research output: Contribution to journal › Article › peer-review
Open AccessFile69 Downloads (Pure) -
Synthesis of the large pore aluminophosphate STA-1 and its application as a catalyst for the Beckmann rearrangement of cyclohexanone oxime
González-Camuñas, N., Cantín, Á., Dawson, D. M., Lozinska, M. M., Martínez-Triguero, J., Mattock, J., Cox, P. A., Ashbrook, S. E., Wright, P. A. & Rey, F., 13 May 2024, In: Journal of Materials Chemistry A.Research output: Contribution to journal › Article › peer-review
Open AccessFile12 Downloads (Pure) -
Combining theoretical and experimental methods to probe confinement within microporous solid acid catalysts for alcohol dehydration
Potter, M. E., Amsler, J., Spiske, L., Plessow, P. N., Asare, T., Carravetta, M., Raja, R., Cox, P. A., Studt, F. & Armstrong, L-M., 5 May 2023, In: ACS Catalysis. 13, 9, p. 5955-5968Research output: Contribution to journal › Article › peer-review
Open AccessFile76 Downloads (Pure) -
Co‐templating in the designed synthesis of small‐pore zeolite catalysts
Chitac, R. G., Shannon, M. D., Cox, P. A., Mattock, J., Wright, P. A. & Turrina, A., 24 Jan 2023, AI‐Guided Design and Property Prediction for Zeolites and Nanoporous Materials. Sastre, G. & Daeyaert, F. (eds.). Wiley Publications, p. 113-143 31 p.Research output: Chapter in Book/Report/Conference proceeding › Chapter (peer-reviewed) › peer-review
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Sourcing thermotolerant poly(ethylene terephthalate) hydrolase scaffolds from natural diversity
Erickson, E., Gado, J. E., Avilan, L., Bratti, F., Brizendine, R. K., Cox, P., Gill, R., Graham, R., Kim, D-J., Koenig, G., Michener, W. E., Poudel, S., Ramirez, K. J., Shakespeare, T. J., Zahn, M., Boyd, E. S., Payne, C., DuBois, J. L., Pickford, A. R., Beckham, G. T., & 1 others, 21 Dec 2022, In: Nature Communications. 13, 1, 15 p., 7850.Research output: Contribution to journal › Article › peer-review
Open AccessFile78 Downloads (Pure)
Datasets
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Data availability statement and supporting information for 'A bifunctional MOF catalyst containing metal-phosphine and lewis acidic active sites'.
Prasad, R. R. R. (Creator), Dawson, D. M. (Creator), Cox, P. (Creator), Ashbrook, S. E. (Creator), Wright, P. A. (Creator) & Clarke, M. L. (Creator), John Wiley & Sons, 6 Jul 2018
Dataset
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Site-Specific Iron Substitution in STA-28, a Large Pore Aluminophosphate Zeotype prepared using 1,10-Phenanthrolines as Framework-Bound Structure Directing Agents (dataset)
Shannon, M. D. (Creator), Dugulan, A. I. (Creator), Wright, P. A. (Creator), Dawson, D. M. (Creator), Lozinska, M. M. (Creator), Ashbrook, S. E. M. (Creator), Cox, P. (Creator), Bode, B. E. (Creator), Slawin, A. M. Z. (Creator), Mayoral, A. (Creator), Watts, A. E. (Creator) & Turrina, A. (Creator), University of St Andrews, 1 Jan 2020
DOI: 10.17630/89249deb-fdde-466b-934b-902a987f6fed, https://risweb.st-andrews.ac.uk/portal/en/datasets/sitespecific-iron-substitution-in-sta28-a-large-pore-aluminophosphate-zeotype-prepared-using-110phenanthrolines-as-frameworkbound-structure-directing-agents-dataset(89249deb-fdde-466b-934b-902a987f6fed).html
Dataset
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Supporting Information for 'Integrated theoretical and empirical studies for probing substrate–framework interactions in hierarchical catalysts'.
Chapman, S. (Creator), O'malley, A. J. (Creator), Miletto, I. (Creator), Carravetta, M. (Creator), Cox, P. (Creator), Gianotti, E. (Creator), Marchese, L. (Creator), Parker, S. F. (Creator) & Raja, R. (Creator), John Wiley & Sons Inc., 25 Jul 2019
Dataset
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Data availability statement for 'Electrosprayed mesoporous particles for improved aqueous solubility of a poorly water soluble anticancer agent: in vitro and ex vivo evaluation'.
Sayed, E. (Creator), Karavasili, C. (Creator), Ruparelia, K. (Creator), Haj-Ahmad, R. (Creator), Charalambopoulou, G. (Creator), Steriotis, T. (Creator), Giasafaki, D. (Creator), Cox, P. (Creator), Singh, N. (Creator), Giassafaki, L. N. (Creator), Mpenekou, A. (Creator), Markopoulou, C. K. (Creator), Vizirianakis, I. S. (Creator), Chang, M. (Creator), Fatouros, D. G. (Creator) & Ahmad, Z. (Creator), Elsevier BV, 28 May 2018
DOI: 10.1016/j.jconrel.2018.03.031
Dataset
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Understanding the Anion-Templated, OSDA-Free, Interzeolite Conversion Synthesis of High Silica ZK-5 (dataset)
Lozinska, M. M. (Creator), Bruce, E. L. (Creator), Mattock, J. (Creator), Chitac, R. G. (Creator), Cox, P. (Creator), Turrina , A. (Creator) & Wright, P. A. (Creator), University of St Andrews, 2022
DOI: 10.17630/c21b9494-2167-4492-b50f-01c917be928c, https://risweb.st-andrews.ac.uk/portal/en/datasets/understanding-the-aniontemplated-osdafree-interzeolite-conversion-synthesis-of-high-silica-zk5-dataset(c21b9494-2167-4492-b50f-01c917be928c).html
Dataset
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Enhancing PMMA Bone Cement Performance and Biocompatibility using Metal-Organic Frameworks
Roldo, M., Costa da Silva Pinto, J. C. C. D. S. P., Carrillo Carrion, C., Mattos, G. & Cox, P.
1/10/23 → 30/09/24
Project: Research
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Centre for Enzyme Innovation
McGeehan, J., Callaghan, A., Cragg, S., Pickford, A., Watts, J., Rahman, P., Cox, P. & Robson, S.
1/08/19 → 31/07/22
Project: Research
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Designed Synthesis of Zeolites for Environmental and Biorenewables Catalysis
1/02/19 → 31/01/22
Project: Research