Fernanda Duarte, PhD

Affiliations: 
2017-2018 Chemistry The University of Edinburgh (United Kingdom) 
 2018- Chemistry University of Oxford, Oxford, United Kingdom 
Area:
Computational Chemistry
Website:
http://fduartegroup.org
Google:
"https://scholar.google.co.uk/citations?user=aigqypoAAAAJ&hl=en"
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Publications

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Young TA, Gheorghe R, Duarte F. (2020) cgbind: A Python Module and Web App for Automated Metallocage Construction and Host-Guest Characterization. Journal of Chemical Information and Modeling
Bismuto A, Duarte F, Nichol GS, et al. (2020) Characterization of the zwitterionic intermediate in 1,1-carboboration of alkynes. Angewandte Chemie (International Ed. in English)
Spicer RL, Stergiou AD, Young TA, et al. (2020) Host-Guest-Induced Electron Transfer Triggers Radical-Cation Catalysis. Journal of the American Chemical Society
Young TA, Martí-Centelles V, Wang J, et al. (2019) Rationalizing the Activity of an "Artificial Diels-Alderase": Establishing Efficient and Accurate Protocols for Calculating Supramolecular Catalysis. Journal of the American Chemical Society
Zheng Q, Borsley S, Nichol GS, et al. (2019) The Energetic Significance of Metallophilic Interactions. Angewandte Chemie (International Ed. in English)
Tatum NJ, Duarte F, Kamerlin SCL, et al. (2019) Relative Binding Energies Predict Crystallographic Binding Modes of Ethionamide Booster Lead Compounds. The Journal of Physical Chemistry Letters
Ascough DMH, Duarte F, Paton RS. (2018) Stereospecific 1,3-H Transfer of Indenols Proceeds via Persistent Ion-Pairs Anchored By NH··· Pi Interactions. Journal of the American Chemical Society
Miton CM, Jonas S, Fischer G, et al. (2018) Evolutionary repurposing of a sulfatase: A new Michaelis complex leads to efficient transition state charge offset. Proceedings of the National Academy of Sciences of the United States of America
Kumar K, Woo SM, Siu T, et al. (2018) Cation-π interactions in protein-ligand binding: theory and data-mining reveal different roles for lysine and arginine. Chemical Science. 9: 2655-2665
Green N, Connolly C, Rietdijk K, et al. (2018) Bio-Inspired Domino oxa-Michael/Diels-Alder/oxa-Michael Dimerization of para-Quinols. Angewandte Chemie (International Ed. in English)
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