Paton, Robert S - Colorado State University

个人简介

Dr. Robert Paton is a Full Professor of Chemistry at Colorado State University. Research in the Paton group is focussed on the development and application of computational tools to accelerate chemical discovery. Robert Paton has received the Harrison-Meldola Medal of the Royal Society of Chemistry (RSC), the Silver Jubilee Prize of the Molecular Graphics and Modeling Society, and is a Fellow of the RSC. Paton is a founding member of the NSF Center for Computer-Assisted Synthesis (C-CAS). After graduating top of his year in Natural Sciences at the University of Cambridge, Robert Paton obtained his PhD in 2008 with Prof. Jonathan Goodman working on automated force field parameterization to study stereoselective C-C bond formation. In 2008 he took up an independent Junior Research Fellowship at St Catharine’s College, Cambridge, and received an HPC-Europa award in 2009 to visit the group of Prof. Feliu Maseras at ICIQ, Spain. Dr. Paton was awarded a UK/US Fulbright-AstraZeneca Fellowship and a Science Fellowship from the Royal Commission of the Exhibition of 1851 to carry out postdoctoral research with Prof. K. N. Houk at the University of California, Los Angeles from 2009-2010. Robert Paton began his independent academic career in 2010 at the University of Oxford as a University Lecturer and as a Tutorial Fellow at St Hilda’s College. He was promoted to Associate Professor in 2014 and moved to Colorado State University in 2018 where he is the Head of the Organic Chemistry Division. In 2021 he was promoted to Full Professor and in 2023 became the first holder of the Marshall Fixman and Branka Ladanyi Professorship in Chemistry at CSU.

研究领域

Data-Driven Chemistry Like most scientists, chemists are drowning in data from laboratory experiments and from calculations. We are developing tools using machine learning 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. Catalyst Discovery and Design The discovery of new catalysts drives chemistry forwards, yet this is still dependent on trial-and-error experimentation. Screening large numbers of molecules, additives and solvent systems is inefficient, costly and wasteful. We explore computational approaches to understand and explore structure, mechanism and selectivity in catalytic transformations. Reaction Mechanism and Selectivity Elucidating enzymatic mechanisms helps to explain how enzymes work and predict their behavior. Through experimental collaborations, classical and quantum modeling we explore this avenue in efforts to reveal the mechanistic underpinnings of important enzymatic reactions. Along the way, we aim to expand conceptual and methodological foundations.

近期论文

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Late-Stage “Benzenoid-to-Troponoid” Skeletal Modification of the Cephalotanes: Total Synthesis of Harringtonolide and Computational Analysis. Wiesler, S.; Sennari, G.; Popescu, M. P.; Gardner, K. E.; Aida, K., Paton, R. S.; Sarpong. R. Nat. Commun. 2024 A Deconstruction-Reconstruction Strategy for Pyrimidine Diversification. Uhlenbruck, B. J. H.; Josephitis, C. M.; Lescure, L.; Paton, R. S.; McNally, A. Nature 2024, DOI: 10.1038/s41586-024-07474-1 Radical Chlorination of Non-Resonant Heterobenzylic C‒H Bonds and High-Throughput Diversification of Heterocycles. Golden, D. L.; Flynn, K. M.; Aikonen, S.; Kalyani, D.; Krska, S. W.; Paton, R. S.; Stahl, S. S. Chem. 2024, DOI: 10.1016/j.chempr.2024.04.001. Neglected no longer: Selective C–H activation of the non-resonant C3 benzylic position of pyridine. Predicting Lewis Acidity: Machine Learning the Fluoride Ion Affinity of p-Block Atom-based Molecules. Sigmund, L. M.; Sowndarya, S. S. V.; Albers, A.; Erdmann, P.; Paton, R. S.; Greb, L. Angew. Chem. Int. Ed. 2024, DOI: 10.1002/anie.202401084 Mechanistic Investigation Reveals a Perylene-like Closed Shell Super-Photoreductant. Sau, A.; Pompetti, N. F.; Green, A.; Popescu, M. V.; Paton, R. S.; Miyake, G. M.; Damrauer, N. H. ACS Catal. 2024, 14, 2252–2263 Bottom-Up Atomistic Descriptions of Top-Down Macroscopic Measurements: Computational Benchmarks for Hammett Electronic Parameters. Luchini, G.; Paton, R. S. ACS Phys. Chem. Au. 2024, DOI: 10.1021/acsphyschemau.3c00045 Designing solvent systems in chemical processes using self-evolving solubility databases and graph neural networks. Kim, Y.; Jung, H.; Kumar, S.; Claiborne, A.; Paton, R. S; Kim, S. Chem. Sci. 2024, 15, 923–939 The catalytic effects of active site conformational change in the allosteric activation of imidazole glycerol phosphate synthase. Klem, H.; Alegre-Requena, J. V.; Paton, R. S. ACS Catal. 2023, 13, 16249–16257. Expansion of Bond Dissociation Prediction with Machine Learning to Medicinally and Environmentally Relevant Chemical Space. Sowndarya, S. S. V.; Kim, K.; Kim, S.; St. John, P. C.; Paton, R. S. Digit. Discov. 2023, accepted. Electrochemical Modification of Polypeptides at Selenocysteine. Mackay, A. G.; Maxwell, J. W. C.; Bedding, M. J.; Kulkarni, S. S.; Byrne, S. A.; Kambanis, L.; Popescu, M. V.; Paton, R. S.; Malins, L.R.; Ashhurst, A. S.; Corcilius, L.; Payne, R. J. Angew. Chem. Int. Ed. 2023, 62, e202313037. Fluorochemicals from fluorspar with a phosphate-enabled mechanochemical process bypassing HF. Patel, C.; André-Joyaux, E.; Leitch, J. A.; Martínez de Irujo-Labalde, J.; Ibba, F.; Struijs, J.; Ellwanger, M. A.; Paton, R. S.; Browne, D. L.; Pupo, G.; Aldridge, S.; Hayward, M. A.; Gouverneur, V. Science 2023, 381, 302-306 Iridium-Catalyzed Asymmetric Difunctionalization of C–C σ-Bonds Enabled by Ring Strained Boronate Complexes. Shen, H. C.; Popescu, M.V.; Wang, Z. S.; Lescure, L.; Noble, A.; Paton, R. S.; Aggarwal. V. K. J. Am. Chem. Soc. 2023, 145, 16508–16516 Pd-Catalyzed Asymmetric Amination of Enamines: Expedient Synthesis of Structurally Diverse N–C Atropisomers.Zhang, P.; Guo, C. Q.; Yao, W.; Lu, C. J.; Li, Y.; Paton, R. S.; Liu, R. R., ACS Catal. 2023, 13, 7680–7690 Harnessing triaryloxonium ions for aryne generation. Smith, O.; Hindson, M.; Sreenithya, A.; Tataru, V.; Paton, R. S.; Burton, J. W.; Smith, M. D. Nat. Synth. 2023, DOI: 10.1038/s44160-023-00408-1 Experimental and computational studies of the production of 1,3-butadiene from bio-2,3-butanediol using silica-supported H3PO4 derivatives. Alegre-Requena, J. V.; Hafenstine, G. R.; Huo, X.; Guan, Y.; Stunkel, J.; Baddour, F. G.; Unocic, K. A.; Klein, B. C.; Davis, R. E.; Paton, R. S.; Vardon, D. R.; Kim, S. Chem.Eng. 2023, 466. 143346 Exploring Cuneanes as Benzene Isosteres and Energetic Materials: Scope and Mechanistic Investigations into Regioselective Rear-rangements from Cubanes. Son, J.Y.; Aikonen, S.; Morgan, N.; Harmata, A. S.; Sabatini, J. J.; Sausa, R.C.; Byrd, E. F. C.; Ess, D. H.; Paton, R. S.; Stephenson C. R. J. J. Am. Chem. Soc. 2023, 145, 16355–16364 Regiodivergent Nucleophilic Fluorination under Hydrogen Bonding Catalysis: A Computational and Experimental Study. Horwitz, M. A.; Dürr, A. B.; Afratis, K.; Chen, Z.; Soika, J.; Christensen, K. E.; Fushimi, M.; Paton, R. S.; Gouverneur, V. J. Am. Chem. Soc. 2023, 145, 9708–9717 Metal-free arylation of benzothiophenes at C4 by activation as their benzothiophene S-oxides. Bisht, R.; Popescu, M.V.; He, Z.; Ibrahim, A. M.; Crisenza,G. E. M.; Paton, R. S.; Procter, D. J. Angew. Chem Int. Ed. 2023, e202302418 AQME: Automated Quantum Mechanical Environments for Researchers and Educators. Alegre-Requena, J. V.; Sowndarya, S. S. V.; Alturaifi, T.; Pérez-Soto, R.; Paton, R. S. Wiley Interdiscip. Rev. Comput. Mol. Sci. 2023, e1663 Control of stereogenic oxygen in a helically chiral oxonium ion. Smith, O.; Popescu, M. V.; Hindson, M. J.; Paton, R. S.; Burton, J. W.; Smith, M. D. Nature 2023, 615, 430–435 Catalytic enantioselective 6𝝿 photocyclization of acrylanilides. Jones, B.; Solon, P.; Popescu, M.; Du, J-Y.; Paton, R.; Smith, M. D. J. Am. Chem. Soc. 2023, 145, 171–178 Halogenation of the 3-position of pyridines through Zincke imine intermediates. Boyle, B. T.; Levy, J. N; de Lescure, L.; Paton. R. S.; McNally, A. Science 2022, 378, 773–779 Site-Selective Photocatalytic Functionalization of Peptides and Proteins at Selenocysteine. Dowman, L. J.; Kulkarni, S. S.; Alegre-Requena, J. V.; Giltrap, A. M., Norman, A. R.; Sharma, A.; Gallegos, L. C.; Welegedara, A. P.; Watson, E. E.; Van Raad, D.; Huhmann, S.; Proschogo, N.; Patel, K.; Larance, M.; Becker, C. F. W.; Mackay, J. P.; Lakhwani, G.; Huber, T.; Paton, R. S.; Payne, R. J. Nat. Commun. 2022, 13, 6885 Mechanistic Studies on (3 + 2) Cycloaddition Reactions of Azides to Nitroolefins: A Computational and Kinetic Study. Kawamura, M. Y., Alegre-Requena, J. V., Barbosa, T. M.; Tormena, C. F.; Paton, R. S.; Ferreira, M. A. B, Chem. Eur. J. 2022, DOI: 10.1002/chem.202202294 Umpolung Synthesis of Pyridyl Ethers via Bi(V)-Mediated O‑Arylation of Pyridones. Ruffell, K.; Gallegos. L. C.; Ling, K. B.; Paton, R. S.; Ball, L. T, Angew. Chem. Int. Ed. 2022, DOI: 10.1002/anie.202212873 Multi-objective goal-directed optimization of de novo stable organic radicals for aqueous redox flow batteries. Sowndarya, S. S. V.; Law, J.; Tripp, C.; Duplyakin, D.; Skordilis, E.; Biagioni, D.; Paton, R. S.; St. John, P. C. Nat. Mach. Intell. 2022, 7, 720–730 Expanding chemical space by para-C-H arylation of arenes. Maiti, S.; Li, Y.; Sasmal, S.; Guin, S.; Bhattacharya, T.; Lahiri, G.K.; Paton, R. S.; Maiti, D. Nat. Commun. 2022, 13, 3963 Mechanistic Studies Yield Improved Protocols for Base-Catalyzed anti-Markovnikov Alcohol Addition Reactions. Luo, C.; Alegre-Requena, J. V.; Sujansky, S. J.; Pajk, S.; Gallegos, L. C.; Paton, R. S.; Bandar, J. S. J. Am. Chem. Soc. 2022, 144, 9586–9596 [18F]Difluorocarbene for Positron Emission Tomography. Sap, J. B. S.; Meyer, C. F.; Ford, J.; Straathof, N. J. W.; Dürr, A. B.; Lelos, M. J.; Paisey, S. J.; Mollner, T. A.; Hell, S. A.; Trabanco, A.; Genicot, C.; am Ende, C. W.; Paton, R. S.; Tredwell, M. Nature 2022, 606, 102–108. Asymmetric Azidation under Hydrogen Bonding Phase-Transfer Catalysis: A Combined Experimental and Computational Study. Wang, J.; Horwitz, M.; Dürr, A.; Ibba, F.; Pupo, G.; Gao, Y.; Ricci, P.; Christensen, K.; Pathak, T.; Claridge, T. W.; Lloyd-Jones, G.; Paton, R. S.; Gouverneur, V. J. Am. Chem. Soc. 2022, 144, 4572–4584 Reading and Erasing of the Phosphonium Analogue of Trimethyllysine by Epigenetic Proteins. Kamps, J. J. A. G.; Belle, R.; Poater, J.; Kumar, K.; Pieters, B. J. G. E.; Salah, E.; Brown, T.; Claridge, T. D. W.; Paton, R. S.; Bickelhaupt, F. M.; Kawamura, A.; Schofield, C. J.; Mecinović, J. Commun. Chem. 2022, 5, 27 Homologation of Electron-Rich Benzyl Bromide Derivatives via Diazo C–C Bond Insertion.Modak, A.; Alegre-Requena, J. V.; Lescure, L.; Rynders, K. J.; Paton, R. S.; Race, N. J. Am. Chem. Soc. 2022, 144, 86–92 Modeling catalysis in allosteric enzymes: Capturing conformational consequences. Klem, H.; McCullagh, M.; Paton, R. S. Top. Catal. 2022, 65, 165–186 A Quantitative Metric for Organic Radical Persistence Using Thermodynamic and Kinetic Features. Sowndarya, S. S. V.; St. John, P. C.; Paton, R. S.Chem. Sci. 2021, 12, 13158-13166. Real-time Prediction of 1H and 13C Chemical Shifts with DFT accuracy using a 3D Graph Neural Network. Guan, Y.; Sowndarya, S. S. V.; Gallegos, L. C.; St. John, P. C.; Paton, R. S. Chem. Sci. 2021, 12, 12012-12026. Controlling Intramolecular Interactions in the Design of Selective, High-Affinity, Ligands for the CREBBP Bromodomain. Brand, M.; Clayton, J.; Moroglu, M. ; Schiedel, M.; Picaud, S.; Bluck, J. P.; Skwarska,A.; Chan, A. K. N.; Laurin, C. M. C.; Scorah, A. R.; See, L.; Rooney, T. P. C.; Fedorov, O.; Perell, G.; Cortopassi, W. A.; Christensen, K. E.; Cooper, R. I.; Paton, R. S.; Pomerantz, W. C. K.; Biggin, P. C.; Hammond, E. M.; Filippakopoulos, P.; Conway, S. J. J. Med. Chem. 2021, 64, 10102–10123 Reactions of NO3 with Aromatic Aldehydes: Gas phase Kinetics and Insights into the Mechanism of the reaction. Ren,Y.; Zhou, L.; Mellouki, A.; Daele, V.; Idir, M.; Brown, S.; Rusic, B.; Paton, R. S.; Ravishankara, A. R. Atmos. Chem. Phys. 2021, 21, 13537–13551. Phosphorus-Mediated sp2-sp3 Couplings for Selective C–H Fluoroalkylation of Complex Azines.Zhang, X.; Nottingham, K. G.; Patel, C.; Alegre-Requena, J. V.; Levy, J. N.; Paton, R. S.; McNally, A. Nature 2021, 594, 217–222. Mechanistic Investigation of Rh (I)-Catalyzed Asymmetric Suzuki-Miyaura Coupling with Racemic Allyl Halides. van Dijk, L.; Ardkhean, R.; Sidera, M.; Karabiyikoglu, S.; Sari, O.; Claridge, T. D. W.; Paton, R. S.; Fletcher, S. P. Nat. Catal. 2021, 4, 284–292 Importance of Engineered and Learned Molecular Representations in Predicting Organic Reactivity, Selectivity, and Chemical Properties. Gallegos, L. C.; Luchini, G.; St. John, P. C.; Kim, S.; Paton, R. S. Acc. Chem. Res. 2021, 54, 827–836 Asymmetric Total Synthesis and Determination of the Absolute Configuration of (+)-Srilankenyne via Sequence-sensitive Halogenations Guided by Conformational Analysis. Jang, H.; Kwak, S. Y.; Lee, D.; Alegre-Requena, J. V.; Kim, H.; Paton, R. S.; Kim, D. Org. Lett. 2021, 23, 1321–1326