Computer-Aided Catalyst Design

The discovery of new catalysts drives chemistry forwards, yet this is still dependent on trial-and-error experimentation. Screening large number of molecules, additives and solvent systems is innefficient, costly and wasteful. We explore computational approaches to understand and explore structure, mechanism and selectivity in catalytic transformations. Increasingly, this is carried out predictively, rather than retrospectively, in the design and optimization of new chiral catalysts to achieve high levels of stereocontrol. Collaborations with leading research groups in catalysis and synthetic organic chemistry have been established to pursue these goals.

Key papers: Science 2018 360, 638; Nat. Commun. 2016, 7, 10109; Angew. Chem. Int. Ed. 2015, 127, 4981
Collaborations: Veronique Gouverneur (Oxford); Ed Anderson (Oxford); Darren Dixon (Oxford)

asymmetric catalysis noncovalent interactions informatics

Data-driven Chemistry

Like most scientists, chemists are drowning in data from laboratory experiments and from calculations. We are developing tools to automate the analysis of quantum-chemistry. Another area in need of automation is in the development of quantitative structure-property relationships, particularly where flexible molecules are concerned.

Key papers: Chem. Sci. 2018, 9, 2628; J. Am. Chem. Soc. 2017, 39, 1296;
Collaborations: Tom Rovis (Columbia); Steven Fletcher (Oxford)


Compute Multidimensional Sterimol Parameters for Conformationally-Flexible Substituents


An automated computational workflow which computes multidimensional Sterimol parameters. For flexible molecules or substituents, the program will generate & optimize a conformational ensemble, and produce Boltzmann-weighted Sterimol parameters. It has been developed as a PyMol plugin and can be run from within the graphical user interface.

wSterimol is freely available (MIT license) from GitHub.

informatics gaussian noncovalent interactions design python

Conformational Effects on Physical-Organic Descriptors – the Case of Sterimol Steric Parameters

Brethomé, A. V.; Fletcher, S. P.; Paton, R. S. ChemRxiv Preprint 2018, DOI:10.26434/chemrxiv.7125656.v1

informatics sterimol noncovalent interactions design

Correlating Reactivity and Selectivity to Cyclopentadienyl Ligand Properties in Rh(III)-Catalyzed C−H Activation Reactions − An Experimental and Computational Study

Piou, T.; Romanov-Michailidis, F.; Romanova-Michaelides, M.; Jackson, K. E.; Semakul, N.; Taggart, T. D.; Newell, B. S.; Rithner, C. D.; Paton, R. S.; Rovis, T. J. Am. Chem. Soc. 2017, 39, 1296–1310

noncovalent interactions informatics