The Paton Research Group

Computational Organic Chemistry

The Paton lab conducts research at the intersection of computational chemistry, organic chemistry, and machine learning. Our goal is to transform chemical discovery through computational prediction of reactivity, selectivity, and molecular properties. We develop open-source software, automated workflows, and AI-driven models to decode reaction mechanisms and guide catalyst design, working in close collaboration with experimental groups to validate predictions and accelerate the development of new synthetic transformations.

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Research

Data Driven Chemistry: 4 images of molecular representations

Data-Driven Chemistry

Computer aided catalyst design graphic

Catalyst Discovery and Design

reaction mechanism graphic

Reaction Mechanism and Selectivity

Lab Photos

Recent Publications

Catalytic Appel Fluorination of Alcohols with Potassium Fluoride.

Mondal, A.; Struijs, J. J. C.; Doyle, C. J. N.; Chen, Z.;  Tangamornchaipattana, W.; Allais, C.; Richardson, P. F.;  Piper, J.; Paton, R. S.; Aldridge, S.; Gouverneur, V. Science 2026, accepted

Programmable Regiodivergent Cyclisation of Acyclic 1,5-Dienes Unlocks Rigid Bicyclic Architectures.

Zhang, Z.-X.; Shu, K.; Popescu, M. V.; Guo, Y.; Tyler, J.; Paton, R. S.; Aggarwal, V. K. Nat. Chem. 2026, accepted

Toward Sustainable Synthesis of Peptide Therapeutics via Tag-Assisted Peptide Synthesis and Aryl Selenoester Aminolysis Ligation.

Egelund, P. H. G.; Rachid, A.; Ayoub, A.; Platt, A. P.; Tang, A. H.; Sejer Pedersen, D.; Paton, R. S.; Kulkarni, S. S.; Premdjee, B.; Payne, R. J. J. Am. Chem. Soc. 2026, accepted.

Protecting Groups as Dispersive Directing Groups: Toward the Asymmetric Synthesis of Altemicidin.

Wang, Y.; Platt, A. P.; Gaston, R., Jr.; Paton, R. S.; Trauner, D. H. Org. Lett. 2026, accepted.

TagC-RED: An Infrared-Triggered Retro-Ene Reaction for Deep-Tissue Bioconjugation.

Suh, S. M.; Ben-zvi, B.; Talbott, J. M.; Manoj, N.; Nelson, B. M.; Hughes, R. R.; Haug, G.; Koide, S.; Paton, R. S.; Raj, M.; Diao, T. J. Am. Chem. Soc. 2026, 148, 19738–19749

Enantioconvergent Chan-Evans-Lam C(sp3)–O Coupling: Cu-Catalyzed Asymmetric Benzyl- and Allylborane Oxidation.

Schubert, T. J.; Carpentier, A.; Li, Y.; Hubbell, K. C.; Oh, J.; Zheng, S.-L.; Paton, R. S.; Dong, Y. J. Am. Chem. Soc. 2026, 148, 20694–20704