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Lista de obras de 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

artículo científico publicado en 2018

Catalytic Asymmetric Synthesis of Cyclohexanes by Hydrogen Borrowing Annulations

artículo científico publicado en 2019

Catalytic zinc complexes for phosphate diester hydrolysis

artículo científico publicado en 2014

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

artículo científico publicado en 2018

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

artículo científico publicado en 2022

Computing organic stereoselectivity - from concepts to quantitative calculations and predictions

artículo científico publicado en 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

artículo científico publicado en 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

artículo científico publicado en 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

artículo científico publicado en 2015

Force field independent metal parameters using a nonbonded dummy model

artículo científico publicado en 2014

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

artículo científico publicado en 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.

artículo científico publicado en 2016

Modeling catalytic promiscuity in the alkaline phosphatase superfamily

artículo científico publicado en 2013

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

artículo científico publicado en 2017

Promiscuity in the Enzymatic Catalysis of Phosphate and Sulfate Transfer

artículo científico publicado en 2016

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

artículo científico publicado en 2020

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

artículo científico publicado en 2015

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

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

artículo científico publicado en 2014

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

artículo científico publicado en 2016

The Energetic Significance of Metallophilic Interactions

scientific article published on 02 August 2019

The Mechanism of H2 Activation by (Amino)Carbenes ⬇️

artículo científico publicado el 23 de marzo de 2011

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

artículo científico publicado en 2013

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

artículo científico publicado en 2017

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

artículo científico publicado en 2020

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