Fernanda Duarte, PhD - Publications

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

31 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
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  0.64
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  1
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  0.64
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  0.64
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  1
2019 Tatum NJ, Duarte F, Kamerlin SCL, Pohl E. Relative Binding Energies Predict Crystallographic Binding Modes of Ethionamide Booster Lead Compounds. The Journal of Physical Chemistry Letters. PMID 30965004 DOI: 10.1021/acs.jpclett.9b00741  1
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  1
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  1
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  1
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  1
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  1
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  0.2
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  1
2016 Duarte F, Wentling J, Anjum H, Varon J, Surani S. Pneumothorax Causing Pneumoperitoneum: Role of Surgical Intervention. Case Reports in Critical Care. 2016: 4146080. PMID 27656300 DOI: 10.1155/2016/4146080  1
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  1
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  1
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  1
2016 Duarte F, Einav S, Varon J. False memories: Healthcare Professionals' claims of having seen a patient returning to normal activity after CPR. The American Journal of Emergency Medicine. 34: 925-7. PMID 26944104 DOI: 10.1016/j.ajem.2016.02.042  0.01
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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