Projects per year
Personal profile
Research interests
Based in the Department of Chemistry at the University of Bath, the Grayson Group’s research interests are centred around the use of molecular modelling and machine learning to study organic and biological reaction mechanisms.
Current research areas include:
Reaction modelling
Automation
Machine learning
In silico toxicology & drug design
Willing to supervise doctoral students
Please get in touch to discuss Master’s, PhD and Postdoctoral research opportunities.
Education/Academic qualification
Chemistry, Doctor of Philosophy, University of Cambridge
2010 → 2014
Chemistry, Master of Natural Science, University of Cambridge
2009 → 2010
Natural Sciences, Bachelor of Arts, University of Cambridge
2006 → 2009
External positions
Lindemann Trust Fellow, University of California, Los Angeles
1 Jan 2015 → 31 Dec 2015Junior Research Fellow, University of Cambridge
1 Oct 2014 → 30 Jun 2018Keywords
- Computational Chemistry
- Machine Learning
- Molecular Modelling
- Organic Chemistry
- Organocatalysis
- Transition Metal Catalysis
- Toxicology
- Automation
- Drug design
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Network
Recent external collaboration on country/territory level. Dive into details by clicking on the dots or
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Automation, cloud computing and artificial intelligence for reaction optimisation
28/09/20 → 30/09/24
Project: UK industry
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On-line tritiated water detection by in situ ATR-FTIR (phase 2)
Science and Technology Facilities Council
7/05/19 → 31/07/19
Project: Research council
Research output
- 32 Article
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Comparisons of Different Force Fields in Conformational Analysis and Searching of Organic Molecules: A Review
Lewis-Atwell, T., Townsend, P. A. & Grayson, M. N., 22 Jan 2021, In: Tetrahedron. 79, 131865.Research output: Contribution to journal › Article › peer-review
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Control of Crystallinity and Stereocomplexation of Synthetic Carbohydrate Polymers from D- and L-Xylose
Buchard, A., McGuire, T., Bowles, J., Deane, E., Farrar, E. & Grayson, M., 23 Feb 2021, In: Angewandte Chemie-International Edition. 60, 0, p. 4524 –4528 5 p.Research output: Contribution to journal › Article › peer-review
Open AccessFile1 Citation (Scopus)8 Downloads (Pure) -
Density Functional Theory in the Prediction of Mutagenicity: A Perspective
Townsend, P. & Grayson, M. N., 15 Feb 2021, In: Chemical Research in Toxicology.Research output: Contribution to journal › Article › peer-review
Open AccessFile2 Citations (Scopus)10 Downloads (Pure) -
Understanding the mechanism of the chiral phosphoric acid-catalyzed aza-Cope rearrangement
Falcone, B. N. & Grayson, M. N., 28 Apr 2021, In: Organic & biomolecular chemistry. 19, p. 3656-3664 9 p.Research output: Contribution to journal › Article › peer-review
Open AccessFile4 Downloads (Pure) -
ω‐Alkenylallylboronates: Design, Synthesis and Application to the Asymmetric Allylation / RCM Tandem Sequence
Garnes-Portolés, F., Miguélez, R., Grayson, M. N. & Barrio, P., 25 Jun 2021, In: European Journal of Organic Chemistry. 2021, 24, p. 3492-3495 4 p.Research output: Contribution to journal › Article › peer-review
Open Access