• 4 SOUTH 0.14

Accepting PhD Students

If you made any changes in Pure these will be visible here soon.

Personal profile

Research interests

Research group website

The Grayson Group’s research interests are centred around the use of molecular modelling and machine learning to determine the mechanisms of organic and biological reactions. These results are then applied to:

  • The rational design of new synthetic methodology in conjunction with our experimental collaborators to help reduce the need for trial-and-error in reaction discovery.
  • The development of in silico toxicity prediction tools to provide more cost effective, rapid and ethical alternatives to traditional in vivo methods.

Current research areas and selected publications:

  • Organocatalysis (J. Am. Chem. Soc., 2016, 138, 9041.; J. Am. Chem. Soc., 2016, 138, 1170.; J. Am. Chem. Soc. 2013, 135, 6142.; J. Am. Chem. Soc. 2012, 134, 2716.)
  • Transition Metal Catalysis (J. Am. Chem. Soc. 2015, 137, 8838.)
  • Biosynthesis (J. Am. Chem. Soc. 2015, 137, 11904.)
  • Reaction Dynamics (J. Am. Chem. Soc. 2017, 139, 7717.)
  • Toxicology

Willing to supervise PhD

PhD, MRes and undergraduate projects are available. If you are interested in these or postdoctoral research positions, please get in touch.


  • Computational Chemistry
  • Machine Learning
  • Molecular Modelling
  • Organic Chemistry
  • Organocatalysis
  • Transition Metal Catalysis
  • Toxicology

Fingerprint Fingerprint is based on mining the text of the person's scientific documents to create an index of weighted terms, which defines the key subjects of each individual researcher.

Hydrogen bonds Chemical Compounds
Catalysts Chemical Compounds
Enantioselectivity Chemical Compounds
Density functional theory Chemical Compounds
Phosphoric acid Engineering & Materials Science
Cinchona Chemical Compounds
Hydrogen Bonding Medicine & Life Sciences
Stereoselectivity Chemical Compounds

Network Recent external collaboration on country level. Dive into details by clicking on the dots.

Projects 2019 2019

Research Output 2012 2018

1 Citation (Scopus)

Mechanistic Insights into a Chiral Phosphoric Acid-Catalyzed Asymmetric Pinacol Rearrangement

Falcone, B. N., Grayson, M. N. & Rodriguez, J. B., 7 Dec 2018, In : Journal of Organic Chemistry. 83, 23, p. 14683-14687 5 p.

Research output: Contribution to journalArticle

5 Citations (Scopus)

Recent Developments and Applications of the Chiral Bronsted Acid Catalyzed Allylboration of Carbonyl Compounds

Sedgwick, D. M., Grayson, M. N., Fustero, S. & Barrio, P., 17 May 2018, In : Synthesis (Germany). 50, 10, p. 1935-1957 23 p.

Research output: Contribution to journalArticle

Open Access
Carbonyl compounds
1 Citation (Scopus)

Using Transition State Modeling to Predict Mutagenicity for Michael Acceptors

Allen, T. E. H., Grayson, M. N., Goodman, J. M., Gutsell, S. & Russell, P. J., 25 Jun 2018, In : Journal of Chemical Information and Modeling. 58, 6, p. 1266-1271 6 p.

Research output: Contribution to journalArticle

Open Access
Covalent bonds
27 Citations (Scopus)
Open Access
Phosphoric acid
Molecular Dynamics Simulation
Hydrogen Bonding
Molecular dynamics
24 Citations (Scopus)
Open Access
Hydrogen bonds