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List of works by Fernanda Duarte

A transferable active-learning strategy for reactive molecular force fields

scientific article published in 2021

Bio-inspired Domino oxa-Michael/Diels-Alder/oxa-Michael Dimerization of para -Quinols

Bio-inspired Domino oxa-Michael/Diels-Alder/oxa-Michael Dimerization of para-Quinols

scientific article published on 10 April 2018

Catalytic Asymmetric Synthesis of Cyclohexanes by Hydrogen Borrowing Annulations

scientific article published on 07 August 2019

Catalytic zinc complexes for phosphate diester hydrolysis

scientific article

Cation-π interactions in protein-ligand binding: theory and data-mining reveal different roles for lysine and arginine.

scientific article

ChemInform Abstract: Computing Organic Stereoselectivity - From Concepts to Quantitative Calculations and Predictions

Collective Synthesis of Illudalane Sesquiterpenes via Cascade Inverse Electron Demand (4 + 2) Cycloadditions of Thiophene <i>S</i>,<i>S</i>-Dioxides

scientific article published in 2022

Computing organic stereoselectivity - from concepts to quantitative calculations and predictions

scientific article published on 12 September 2016

Concerted or stepwise: how much do free-energy landscapes tell us about the mechanisms of elimination reactions?

scientific article published on 24 January 2014

Cooperative Electrostatic Interactions Drive Functional Evolution in the Alkaline Phosphatase Superfamily

scientific article published on 10 July 2015

Dearomative Photocatalytic Construction of Bridged 1,3-Diazepanes

scientific article published on 27 January 2020

Deoxydehydration of vicinal diols and polyols catalyzed by pyridinium perrhenate salts

Double and Triple Ionisation of Isocyanic Acid

scientific article published on 10 February 2020

Empirical valence bond simulations of the hydride transfer step in the monoamine oxidase B catalyzed metabolism of dopamine

scientific article published on 11 November 2014

Evolutionary repurposing of a sulfatase: A new Michaelis complex leads to efficient transition state charge offset

article published in the Proceedings of the National Academy of Sciences of the United States of America

Expanding the Catalytic Triad in Epoxide Hydrolases and Related Enzymes

scientific article published on 17 August 2015

Force field independent metal parameters using a nonbonded dummy model

scientific article

Harnessing Sulfinyl Nitrenes: A Unified One-Pot Synthesis of Sulfoximines and Sulfonimidamides

scientific article published on 25 August 2020

Host-Guest-Induced Electron Transfer Triggers Radical-Cation Catalysis

scientific article published on 22 January 2020

Host‐Guest Chemistry of Self‐Assembled Hemi‐Cage Systems: The Dramatic Effect of Lost Pre‐Organization

How does Pin1 catalyze the cis-trans prolyl peptide bond isomerization? A QM/MM and mean reaction force study.

scientific article published on 18 October 2012

Insights on the mechanism of proton transfer reactions in amino acids

Introduction to the Empirical Valence Bond Approach

Mechanisms of histone lysine-modifying enzymes: A computational perspective on the role of the protein environment.

scientific article

Modeling catalytic promiscuity in the alkaline phosphatase superfamily

scientific article published on 3 June 2013

Molecular Recognition in Asymmetric Counteranion Catalysis: Understanding Chiral Phosphate-Mediated Desymmetrization

scientific article

Promiscuity in the Enzymatic Catalysis of Phosphate and Sulfate Transfer

scientific article

Rationalizing the Activity of an "Artificial Diels-Alderase": Establishing Efficient and Accurate Protocols for Calculating Supramolecular Catalysis

scientific article published on 10 January 2020

Recent advances in QM/MM free energy calculations using reference potentials

scientific article

Relative Binding Energies Predict Crystallographic Binding Modes of Ethionamide Booster Lead Compounds

Resolving apparent conflicts between theoretical and experimental models of phosphate monoester hydrolysis

scientific article

Stereospecific 1,3-H Transfer of Indenols Proceeds via Persistent Ion-Pairs Anchored By NH··· Pi Interactions

scientific article published in 2018

The Competing Mechanisms of Phosphate Monoester Dianion Hydrolysis

scientific article

The Energetic Significance of Metallophilic Interactions

scientific article published on 02 August 2019

The Mechanism of H2 Activation by (Amino)Carbenes ⬇️

scientific article published on March 23, 2011

The alkaline hydrolysis of sulfonate esters: challenges in interpreting experimental and theoretical data

scientific article

The catalytic effect of water on the keto-enol tautomerisation reaction of thioformic acid

Total Synthesis of a Dimeric Thymol Derivative Isolated from Arnica sachalinensis

scientific article

Total Synthesis of a Dimeric Thymol Derivative Isolated from Arnica sachalinensis

Visible Light Promoted Functionalisation of Carbon-Carbon Sigma Bonds

autodE: Automated Calculation of Reaction Energy Profiles— Application to Organic and Organometallic Reactions

scientific article published in 2020

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