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Fernanda Duarte
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Computing organic stereoselectivity–from concepts to quantitative calculations and predictions
Q Peng, F Duarte, RS Paton
Chemical Society Reviews 45 (22), 6093-6107, 2016
1602016
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
1562018
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
1542014
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
942015
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
662019
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
622015
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
612015
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
582014
Modeling catalytic promiscuity in the alkaline phosphatase superfamily
F Duarte, BA Amrein, SCL Kamerlin
Physical Chemistry Chemical Physics 15 (27), 11160-11177, 2013
522013
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
512019
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
502020
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
502016
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
452017
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
452014
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
442019
The energetic significance of metallophilic interactions
Q Zheng, S Borsley, GS Nichol, F Duarte, SL Cockroft
Angewandte Chemie 131 (36), 12747-12753, 2019
442019
Dearomative Photocatalytic Construction of Bridged 1, 3‐Diazepanes
JA Leitch, T Rogova, F Duarte, DJ Dixon
Angewandte Chemie 132 (10), 4150-4159, 2020
432020
Expanding the catalytic triad in epoxide hydrolases and related enzymes
BA Amrein, P Bauer, F Duarte, Å Janfalk Carlsson, A Naworyta, ...
ACS catalysis 5 (10), 5702-5713, 2015
432015
The mechanism of H2 activation by (amino) carbenes
F Duarte, A Toro-Labbé
The Journal of Physical Chemistry A 115 (14), 3050-3059, 2011
402011
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
382020
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