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Fernanda Duarte, PhD - Publications

Affiliations: 
2017-2018 Chemistry University of Edinburgh, Edinburgh, Scotland, United Kingdom 
 2018- Chemistry University of Oxford, Oxford, United Kingdom 
Area:
Computational Chemistry
Website:
http://fduartegroup.org
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58 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2024 Boaler PJ, Piskorz TK, Bickerton LE, Wang J, Duarte F, Lloyd-Jones GC, Lusby PJ. Origins of High-Activity Cage-Catalyzed Michael Addition. Journal of the American Chemical Society. 146: 19317-19326. PMID 38976816 DOI: 10.1021/jacs.4c05160  0.323
2024 Sterling AJ, Smith RC, Anderson EA, Duarte F. Beyond Strain Release: Delocalization-Enabled Organic Reactivity. The Journal of Organic Chemistry. PMID 38970491 DOI: 10.1021/acs.joc.4c00857  0.699
2023 Bo Z, Lim ZH, Duarte F, Bayley H, Qing Y. Mobile Molecules: Reactivity Profiling Guides Faster Movement on a Cysteine Track. Angewandte Chemie (Weinheim An Der Bergstrasse, Germany). 135: e202300890. PMID 38529338 DOI: 10.1002/ange.202300890  0.288
2023 Piskorz TK, Martí-Centelles V, Spicer RL, Duarte F, Lusby PJ. Picking the lock of coordination cage catalysis. Chemical Science. 14: 11300-11331. PMID 37886081 DOI: 10.1039/d3sc02586a  0.762
2023 Smith L, Armstrong R, Hou J, Smith E, Sze M, Sterling A, Smith A, Duarte F, Donohoe TJ. Redox Reorganization: Aluminium Promoted 1,5-Hydride Shifts Allow the Controlled Synthesis of Multisubstituted Cyclohexenes. Angewandte Chemie (International Ed. in English). e202307424. PMID 37358307 DOI: 10.1002/anie.202307424  0.735
2023 Bo Z, Lim ZH, Duarte F, Bayley H, Qing Y. Mobile Molecules: Reactivity Profiling Guides Faster Movement on a Cysteine Track. Angewandte Chemie (International Ed. in English). e202300890. PMID 36930533 DOI: 10.1002/anie.202300890  0.29
2023 Dubois MAJ, Rojas JJ, Sterling AJ, Broderick HC, Smith MA, White AJP, Miller PW, Choi C, Mousseau JJ, Duarte F, Bull JA. Visible Light Photoredox-Catalyzed Decarboxylative Alkylation of 3-Aryl-Oxetanes and Azetidines via Benzylic Tertiary Radicals and Implications of Benzylic Radical Stability. The Journal of Organic Chemistry. PMID 36868184 DOI: 10.1021/acs.joc.3c00083  0.732
2022 Frank N, Nugent J, Shire BR, Pickford HD, Rabe P, Sterling AJ, Zarganes-Tzitzikas T, Grimes T, Thompson AL, Smith RC, Schofield CJ, Brennan PE, Duarte F, Anderson EA. Synthesis of meta-substituted arene bioisosteres from [3.1.1]propellane. Nature. PMID 36108675 DOI: 10.1038/s41586-022-05290-z  0.747
2022 Piskorz TK, Martí-Centelles V, Young TA, Lusby PJ, Duarte F. Computational Modeling of Supramolecular Metallo-organic Cages-Challenges and Opportunities. Acs Catalysis. 12: 5806-5826. PMID 35633896 DOI: 10.1021/acscatal.2c00837  0.752
2022 Rojas JJ, Croft RA, Sterling AJ, Briggs EL, Antermite D, Schmitt DC, Blagojevic L, Haycock P, White AJP, Duarte F, Choi C, Mousseau JJ, Bull JA. Amino-oxetanes as amide isosteres by an alternative defluorosulfonylative coupling of sulfonyl fluorides. Nature Chemistry. PMID 35087220 DOI: 10.1038/s41557-021-00856-2  0.742
2021 Ideböhn V, Sterling AJ, Wallner M, Olsson E, Squibb RJ, Miniotaite U, Forsmalm E, Forsmalm M, Stranges S, Dyke JM, Duarte F, Eland JHD, Feifel R. Single photon double and triple ionization of allene. Physical Chemistry Chemical Physics : Pccp. PMID 34927639 DOI: 10.1039/d1cp04666g  0.704
2021 Livesley S, Sterling A, Robertson C, Goundry W, Morris J, Duarte F, Aissa C. Electrophilic Activation of [1.1.1]Propellane for the Synthesis of Nitrogen-Substituted bicyclo[1.1.1]pentanes. Angewandte Chemie (International Ed. in English). PMID 34705316 DOI: 10.1002/anie.202111291  0.762
2021 Bickerton LE, Docker A, Sterling AJ, Kuhn H, Duarte F, Beer PD, Langton M. Highly Active Halogen Bonding and Chalcogen Bonding Chloride Transporters with Non-Protonophoric Activity. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 34014001 DOI: 10.1002/chem.202101681  0.727
2021 Wong MLJ, Sterling AJ, Mousseau JJ, Duarte F, Anderson EA. Direct catalytic asymmetric synthesis of α-chiral bicyclo[1.1.1]pentanes. Nature Communications. 12: 1644. PMID 33712595 DOI: 10.1038/s41467-021-21936-4  0.732
2020 Sterling AJ, Dürr AB, Smith RC, Anderson EA, Duarte F. Rationalizing the diverse reactivity of [1.1.1]propellane through σ-π-delocalization. Chemical Science. 11: 4895-4903. PMID 34122945 DOI: 10.1039/d0sc01386b  0.753
2020 Bickerton LE, Sterling AJ, Beer PD, Duarte F, Langton MJ. Transmembrane anion transport mediated by halogen bonding and hydrogen bonding triazole anionophores. Chemical Science. 11: 4722-4729. PMID 34122927 DOI: 10.1039/d0sc01467b  0.729
2020 Young TA, Silcock JJ, Sterling AJ, Duarte F. autodE: Automated Calculation of Reaction Energy Profiles - Application to Organic and Organometallic Reactions. Angewandte Chemie (International Ed. in English). PMID 33108028 DOI: 10.1002/anie.202011941  0.747
2020 Wang J, Young TA, Duarte F, Lusby PJ. Synergistic Non-Covalent Catalysis Facilitates Base-Free Michael Addition. Journal of the American Chemical Society. PMID 32927950 DOI: 10.1021/Jacs.0C08639  0.484
2020 Davies TQ, Tilby MJ, Ren J, Parker NA, Skolc D, Hall A, Duarte F, Willis MC. Harnessing Sulfinyl Nitrenes: A Unified One-Pot Synthesis of Sulfoximines and Sulfonimidamides. Journal of the American Chemical Society. PMID 32841007 DOI: 10.1021/Jacs.0C06986  0.466
2020 Costil R, Sterling AJ, Duarte F, Clayden J. Atropisomerism in diarylamines: structural requirements and mechanisms of conformational interconversion. Angewandte Chemie (International Ed. in English). PMID 32633101 DOI: 10.1002/Anie.202007595  0.747
2020 Young TA, Gheorghe R, Duarte F. cgbind: A Python Module and Web App for Automated Metallocage Construction and Host-Guest Characterization. Journal of Chemical Information and Modeling. PMID 32579847 DOI: 10.1021/Acs.Jcim.0C00519  0.321
2020 Bismuto A, Duarte F, Nichol GS, Cowley MJ, Thomas S. Characterization of the zwitterionic intermediate in 1,1-carboboration of alkynes. Angewandte Chemie (International Ed. in English). PMID 32343867 DOI: 10.1002/Anie.202003468  0.46
2020 Eland JHD, Squibb RJ, Sterling AJ, Wallner M, Roos AH, Andersson J, Axelsson V, Johansson E, Teichter A, Stranges S, Brunetti B, Dyke JM, Duarte F, Feifel R. Double and Triple Ionisation of Isocyanic Acid. Scientific Reports. 10: 2288. PMID 32042092 DOI: 10.1038/S41598-020-59217-7  0.731
2020 Spicer RL, Stergiou AD, Young TA, Duarte F, Symes MD, Lusby PJ. Host-Guest-Induced Electron Transfer Triggers Radical-Cation Catalysis. Journal of the American Chemical Society. PMID 31935091 DOI: 10.1021/Jacs.9B11273  0.448
2020 Leitch JA, Rogova T, Duarte F, Dixon D. Dearomative Photocatalytic Construction of Bridged 1,3-Diazepanes. Angewandte Chemie (International Ed. in English). PMID 31914213 DOI: 10.1002/Anie.201914390  0.477
2020 Hilario-Martínez JC, Murillo F, Garcia-Mendez J, Dzib E, Sandoval-Ramírez J, Muñoz M, Bernès S, Kurti L, Duarte F, Fernández-Herrera MA, Merino G. trans-Hydroboration-Oxidation products in Δ5-steroids via a hydroboration-retro-hydroboration mechanism Chemical Science. DOI: 10.1039/D0Sc01701A  0.415
2020 Bickerton LE, Sterling AJ, Beer PD, Duarte F, Langton MJ. Transmembrane anion transport mediated by halogen bonding and hydrogen bonding triazole anionophores Chemical Science. 11: 4722-4729. DOI: 10.1039/D0Sc01467B  0.722
2020 Sterling AJ, Dürr AB, Smith RC, Anderson EA, Duarte F. Rationalizing the diverse reactivity of [1.1.1]propellane through σ–π-delocalization Chemical Science. 11: 4895-4903. DOI: 10.1039/D0Sc01386B  0.722
2020 Rogova T, Gabriel P, Zavitsanou S, Leitch JA, Duarte F, Dixon DJ. Reverse Polarity Reductive Functionalization of Tertiary Amides via a Dual Iridium Catalyzed Hydrosilylation & SET Strategy Acs Catalysis. DOI: 10.1021/Acscatal.0C03089  0.424
2019 Young TA, Martí-Centelles V, Wang J, Lusby PJ, Duarte F. Rationalizing the Activity of an "Artificial Diels-Alderase": Establishing Efficient and Accurate Protocols for Calculating Supramolecular Catalysis. Journal of the American Chemical Society. PMID 31852191 DOI: 10.1021/Jacs.9B10302  0.768
2019 Zheng Q, Borsley S, Nichol GS, Duarte F, Cockroft SL. The Energetic Significance of Metallophilic Interactions. Angewandte Chemie (International Ed. in English). PMID 31268614 DOI: 10.1002/Anie.201904207  0.423
2019 Armstrong R, Akhtar W, Young T, Duarte F, Donohoe TJ. Catalytic Asymmetric Synthesis of Cyclohexanes by Hydrogen Borrowing Annulations. Angewandte Chemie (International Ed. in English). PMID 31265208 DOI: 10.1002/Anie.201907514  0.451
2019 Nugent J, Arroniz C, Shire BR, Sterling AJ, Pickford HD, Wong MLJ, Mansfield SJ, Caputo DFJ, Owen B, Mousseau JJ, Duarte F, Anderson EA. A General Route to Bicyclo[1.1.1]pentanes through Photoredox Catalysis Acs Catalysis. 9: 9568-9574. DOI: 10.1021/Acscatal.9B03190  0.759
2018 Ascough DMH, Duarte F, Paton RS. Stereospecific 1,3-H Transfer of Indenols Proceeds via Persistent Ion-Pairs Anchored By NH··· Pi Interactions. Journal of the American Chemical Society. PMID 30338998 DOI: 10.1021/Jacs.8B09874  0.788
2018 Miton CM, Jonas S, Fischer G, Duarte F, Mohamed MF, van Loo B, Kintses B, Kamerlin SCL, Tokuriki N, Hyvönen M, Hollfelder F. 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. PMID 30012610 DOI: 10.1073/Pnas.1607817115  0.513
2018 Kumar K, Woo SM, Siu T, Cortopassi WA, Duarte F, Paton RS. Cation-π interactions in protein-ligand binding: theory and data-mining reveal different roles for lysine and arginine. Chemical Science. 9: 2655-2665. PMID 29719674 DOI: 10.1039/C7Sc04905F  0.769
2018 Green N, Connolly C, Rietdijk K, Nichol G, Duarte F, Lawrence AL. Bio-Inspired Domino oxa-Michael/Diels-Alder/oxa-Michael Dimerization of para-Quinols. Angewandte Chemie (International Ed. in English). PMID 29637681 DOI: 10.1002/Anie.201802125  0.45
2017 Duarte F, Paton RS. Molecular Recognition in Asymmetric Counteranion Catalysis: Understanding Chiral Phosphate-Mediated Desymmetrization. Journal of the American Chemical Society. PMID 28582626 DOI: 10.1021/Jacs.7B02468  0.648
2017 De Silvestro I, Drew SL, Nichol GS, Duarte F, Lawrence AL. Total Synthesis of a Dimeric Thymol Derivative Isolated from Arnica sachalinensis. Angewandte Chemie (International Ed. in English). PMID 28474807 DOI: 10.1002/Anie.201701481  0.415
2016 Peng Q, Duarte F, Paton RS. Computing organic stereoselectivity - from concepts to quantitative calculations and predictions. Chemical Society Reviews. PMID 27722685 DOI: 10.1039/C6Cs00573J  0.684
2016 Duarte F, Barrozo A, Aqvist J, Williams NH, Kamerlin SC. The Competing Mechanisms of Phosphate Monoester Dianion Hydrolysis. Journal of the American Chemical Society. PMID 27471914 DOI: 10.1021/Jacs.6B06277  0.797
2016 Cortopassi WA, Kumar K, Duarte F, Pimentel AS, Paton RS. Mechanisms of histone lysine-modifying enzymes: A computational perspective on the role of the protein environment. Journal of Molecular Graphics & Modelling. 67: 69-84. PMID 27258188 DOI: 10.1016/J.Jmgm.2016.04.011  0.783
2016 Pabis A, Duarte F, Kamerlin SC. Promiscuity in the Enzymatic Catalysis of Phosphate and Sulfate Transfer. Biochemistry. PMID 27187273 DOI: 10.1021/Acs.Biochem.6B00297  0.795
2015 Amrein BA, Bauer P, Duarte F, Janfalk Carlsson Å, Naworyta A, Mowbray SL, Widersten M, Kamerlin SC. Expanding the Catalytic Triad in Epoxide Hydrolases and Related Enzymes. Acs Catalysis. 5: 5702-5713. PMID 26527505 DOI: 10.1021/Acscatal.5B01639  0.782
2015 Barrozo A, Duarte F, Bauer P, Carvalho AT, Kamerlin SC. Cooperative Electrostatic Interactions Drive Functional Evolution in the Alkaline Phosphatase Superfamily. Journal of the American Chemical Society. PMID 26091851 DOI: 10.1021/Jacs.5B03945  0.786
2015 Duarte F, Åqvist J, Williams NH, Kamerlin SC. Resolving apparent conflicts between theoretical and experimental models of phosphate monoester hydrolysis. Journal of the American Chemical Society. 137: 1081-93. PMID 25423607 DOI: 10.1021/Ja5082712  0.732
2015 Duarte F, Amrein BA, Blaha-Nelson D, Kamerlin SC. Recent advances in QM/MM free energy calculations using reference potentials. Biochimica Et Biophysica Acta. 1850: 954-965. PMID 25038480 DOI: 10.1016/J.Bbagen.2014.07.008  0.769
2014 Repi? M, Vianello R, Purg M, Duarte F, Bauer P, Kamerlin SC, Mavri J. Empirical valence bond simulations of the hydride transfer step in the monoamine oxidase B catalyzed metabolism of dopamine. Proteins. 82: 3347-55. PMID 25220264 DOI: 10.1002/Prot.24690  0.784
2014 Tirel EY, Bellamy Z, Adams H, Lebrun V, Duarte F, Williams NH. Catalytic zinc complexes for phosphate diester hydrolysis. Angewandte Chemie (International Ed. in English). 53: 8246-50. PMID 24919567 DOI: 10.1002/Anie.201400335  0.453
2014 Duarte F, Bauer P, Barrozo A, Amrein BA, Purg M, Aqvist J, Kamerlin SC. Force field independent metal parameters using a nonbonded dummy model. The Journal of Physical Chemistry. B. 118: 4351-62. PMID 24670003 DOI: 10.1021/Jp501737X  0.725
2014 Duarte F, Gronert S, Kamerlin SC. Concerted or stepwise: how much do free-energy landscapes tell us about the mechanisms of elimination reactions? The Journal of Organic Chemistry. 79: 1280-8. PMID 24404911 DOI: 10.1021/Jo402702M  0.718
2014 Duarte F, Geng T, Marloie G, Al Hussain AO, Williams NH, Kamerlin SC. The alkaline hydrolysis of sulfonate esters: challenges in interpreting experimental and theoretical data. The Journal of Organic Chemistry. 79: 2816-28. PMID 24279349 DOI: 10.1021/Jo402420T  0.748
2013 Duarte F, Amrein BA, Kamerlin SC. Modeling catalytic promiscuity in the alkaline phosphatase superfamily. Physical Chemistry Chemical Physics : Pccp. 15: 11160-77. PMID 23728154 DOI: 10.1039/C3Cp51179K  0.796
2013 Duarte F, Caroline S, Kamerlin L. Rationalizing the Catalytic Activity of an Unusual Oxidoreductase (FucO) Biophysical Journal. 104. DOI: 10.1016/J.Bpj.2012.11.2729  0.502
2012 Vöhringer-Martinez E, Duarte F, Toro-Labbé A. How does Pin1 catalyze the cis-trans prolyl peptide bond isomerization? A QM/MM and mean reaction force study. The Journal of Physical Chemistry. B. 116: 12972-9. PMID 23030417 DOI: 10.1021/Jp307946H  0.668
2011 Duarte F, Vöhringer-Martinez E, Toro-Labbé A. Insights on the mechanism of proton transfer reactions in amino acids. Physical Chemistry Chemical Physics : Pccp. 13: 7773-82. PMID 21442087 DOI: 10.1039/C0Cp02076A  0.629
2011 Duarte F, Toro-Labbé A. The mechanism of H2 activation by (amino)carbenes. The Journal of Physical Chemistry. A. 115: 3050-9. PMID 21428442 DOI: 10.1021/Jp1071154  0.642
2010 Duarte F, Toro-Labbé A. The catalytic effect of water on the keto-enol tautomerisation reaction of thioformic acid Molecular Physics. 108: 1375-1384. DOI: 10.1080/00268971003698064  0.631
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