Fernanda Duarte Gonzalez

Fernanda Duarte Gonzalez is an Associate Professor of Computational Organic Chemistry at the University of Oxford's Department of Chemistry. She is affiliated with Hertford College and leads the Duarte Research Group, focusing on computational methodologies in chemistry. Her research integrates physical organic chemistry, supramolecular chemistry, and computational approaches to address complex chemical mechanisms and catalysis.

Her research interests include Computational Chemistry, Reaction Mechanisms, Biomimetic Catalysts, Physical Organic Chemistry, and Enzyme Catalysis. She employs advanced techniques such as ab initio quantum mechanics (QM), Density Functional Theory (DFT), Molecular Dynamics (MD), and Machine Learning to explore reaction mechanisms, design catalysts, and model supramolecular systems. Key areas of focus are the elucidation of reaction pathways in biosynthetic processes, development of automated computational tools like autodE, and the study of enzyme catalysis mechanisms, including work on the SARS-CoV-2 main protease (MPro).

Her research output spans over a decade, with notable contributions in computational chemistry methodologies, supramolecular catalysis, and enzyme mechanisms. Recent work emphasizes the development of machine learning models for reaction prediction, the application of reactive ML potentials in condensed-phase systems, and the design of biomimetic catalysts. Her team's computational frameworks, such as autodE and cgbind, have advanced automated mechanism elucidation and supramolecular assembly characterization.

As the leader of the Duarte Research Group, she oversees collaborative projects and experimental collaborations, particularly in enzyme catalysis and supramolecular chemistry. While specific grants are not detailed here, her work is supported through institutional and collaborative funding mechanisms.

Her research is conducted through the Duarte Research Group at the University of Oxford, with computational facilities and experimental collaborations enabling her interdisciplinary approach.