| Computing organic stereoselectivity–from concepts to quantitative calculations and predictions Q Peng, F Duarte, RS Paton Chemical Society Reviews 45 (22), 6093-6107, 2016 | 210 | 2016 |
| Cation–π interactions in protein–ligand binding: theory and data-mining reveal different roles for lysine and arginine K Kumar, SM Woo, T Siu, WA Cortopassi, F Duarte, RS Paton Chemical Science 9 (10), 2655-2665, 2018 | 206 | 2018 |
| Force Field Independent Metal Parameters Using a Nonbonded Dummy Model F Duarte, P Bauer, A Barrozo, BA Amrein, M Purg, J Åqvist, SCL Kamerlin The Journal of Physical Chemistry B 118 (16), 4351-4362, 2014 | 172 | 2014 |
| A general route to bicyclo [1.1. 1] pentanes through photoredox catalysis J Nugent, C Arroniz, BR Shire, AJ Sterling, HD Pickford, MLJ Wong, ... ACS Catalysis 9 (10), 9568-9574, 2019 | 110 | 2019 |
| Resolving apparent conflicts between theoretical and experimental models of phosphate monoester hydrolysis F Duarte, J Åqvist, NH Williams, SCL Kamerlin Journal of the American Chemical Society 137 (3), 1081-1093, 2015 | 109 | 2015 |
| Host–Guest-Induced Electron Transfer Triggers Radical-Cation Catalysis RL Spicer, AD Stergiou, TA Young, F Duarte, MD Symes, PJ Lusby Journal of the American Chemical Society 142 (5), 2134-2139, 2020 | 69 | 2020 |
| autodE: Automated Calculation of Reaction Energy Profiles—Application to Organic and Organometallic Reactions TA Young, JJ Silcock, AJ Sterling, F Duarte Angewandte Chemie International Edition 60 (8), 4266-4274, 2021 | 67 | 2021 |
| Recent advances in QM/MM free energy calculations using reference potentials F Duarte, BA Amrein, D Blaha-Nelson, SCL Kamerlin Biochimica et Biophysica Acta (BBA)-General Subjects 1850 (5), 954-965, 2015 | 67 | 2015 |
| Rationalizing the Activity of an “Artificial Diels-Alderase”: Establishing Efficient and Accurate Protocols for Calculating Supramolecular Catalysis TA Young, V Martí-Centelles, J Wang, PJ Lusby, F Duarte Journal of the American Chemical Society 142 (3), 1300-1310, 2019 | 65 | 2019 |
| Cooperative Electrostatic Interactions Drive Functional Evolution in the Alkaline Phosphatase Superfamily A Barrozo, F Duarte, P Bauer, ATP Carvalho, SCL Kamerlin Journal of the American Chemical Society 137 (28), 9061-9076, 2015 | 65 | 2015 |
| The energetic significance of metallophilic interactions Q Zheng, S Borsley, GS Nichol, F Duarte, SL Cockroft Angewandte Chemie International Edition 58 (36), 12617-12623, 2019 | 64 | 2019 |
| The energetic significance of metallophilic interactions Q Zheng, S Borsley, GS Nichol, F Duarte, SL Cockroft Angewandte Chemie 131 (36), 12747-12753, 2019 | 64 | 2019 |
| Empirical valence bond simulations of the hydride transfer step in the monoamine oxidase B catalyzed metabolism of dopamine M Repič, R Vianello, M Purg, F Duarte, P Bauer, SCL Kamerlin, J Mavri Proteins: Structure, Function, and Bioinformatics 82 (12), 3347-3355, 2014 | 62 | 2014 |
| Dearomative Photocatalytic Construction of Bridged 1, 3‐Diazepanes JA Leitch, T Rogova, F Duarte, DJ Dixon Angewandte Chemie 132 (10), 4150-4159, 2020 | 60 | 2020 |
| Harnessing Sulfinyl Nitrenes: A Unified One-Pot Synthesis of Sulfoximines and Sulfonimidamides TQ Davies, MJ Tilby, J Ren, NA Parker, D Skolc, A Hall, F Duarte, ... Journal of the American Chemical Society 142 (36), 15445-15453, 2020 | 58 | 2020 |
| The Competing Mechanisms of Phosphate Monoester Dianion Hydrolysis F Duarte, A Barrozo, J Åqvist, NH Williams, SCL Kamerlin Journal of the American Chemical Society 138 (33), 10664-10673, 2016 | 57 | 2016 |
| Modeling catalytic promiscuity in the alkaline phosphatase superfamily F Duarte, BA Amrein, SCL Kamerlin Physical Chemistry Chemical Physics 15 (27), 11160-11177, 2013 | 57 | 2013 |
| Discovery of SARS-CoV-2 M pro peptide inhibitors from modelling substrate and ligand binding HTH Chan, MA Moesser, RK Walters, TR Malla, RM Twidale, T John, ... Chemical science 12 (41), 13686-13703, 2021 | 52 | 2021 |
| Catalytic Zinc Complexes for Phosphate Diester Hydrolysis EY Tirel, Z Bellamy, H Adams, V Lebrun, F Duarte, NH Williams Angewandte Chemie International Edition 53 (31), 8246-8250, 2014 | 52 | 2014 |
| Molecular Recognition in Asymmetric Counteranion Catalysis: Understanding Chiral Phosphate-Mediated Desymmetrization F Duarte, RS Paton Journal of the American Chemical Society 139 (26), 8886-8896, 2017 | 49 | 2017 |
Kamerlin SC*Georgia Institute of TechnologyVerified email at gatech.edu
