Fernanda Duarte

2024 United Kingdom Award Finalist — Faculty

Fernanda Duarte

Current Position:
Associate Professor of Computational Organic Chemistry

University of Oxford

Theoretical Chemistry

Recognized for: Groundbreaking computational tools to simulate chemical reactions, optimize chemical synthesis, and guide the design of new molecules. The efficiency of Duarte’s predictive molecular modeling tools is unparalleled and is already being adopted across academia and industry.


Areas of Research Interest and Expertise: Computational Chemistry, Physical Organic Chemistry, Biomodeling, Molecular Design, Reaction Mechanisms

Previous Positions:

  • PhD, Pontificia Universidad Católica de Chile, Chile (Advisor: Alejandro Toro-Labbé)
  • Postdoctoral Researcher, Uppsala University, Sweden (Advisor: Lynn Kamerlin)
  • Newton Research Fellow, University of Oxford
  • Chancellor’s Fellow, The University of Edinburgh
  • Lecturer, University of Oxford

Research Summary:

Fernanda Duarte, PhD, is developing groundbreaking computational tools to simulate chemical reactions, optimize chemical synthesis, and guide the design of new molecules. Duarte integrates molecular modeling with advances in computer science to address pressing challenges in computational chemistry. A key application of Duarte’s work is the identification of new therapeutic agents to address global health challenges. The traditional drug discovery process is time consuming and costly, but through her new techniques, Duarte can screen and analyze large chemical libraries quickly, identifying potential drug candidates before the rigors of experimental testing.

Throughout her work, Duarte emphasizes a predictive approach in order for new molecules and catalysts to be devised reliably and efficiently. Duarte’s research group is tackling the problem of molecular design from multiple angles, developing an array of tools. These platforms bridge the gap between computational and synthetic chemistry, expediting tasks that had been of limited practical utility. For example, previous methods to model complex chemical reactions were challenging and computationally expensive, but the Duarte group has shifted the paradigm by developing open-source platforms such as autodE and mlp-train that can streamline and automate reaction modeling.

Duarte stands out as a rising figure in computational chemistry. Her research integrates a broad spectrum of computational and theoretical techniques, and this distinctive approach allows her to tackle scientific challenges at the intersection of diverse fields. The widespread interest from both academia and industry attests to the broad impact of her work, and the incorporation of Duarte's methods into the core of computational chemistry is set to profoundly transform how chemical reactions are harnessed to predict new molecules and catalysts.

"This recognition celebrates the dedication, creativity, and collective efforts of the fantastic team I’ve had the privilege to lead. Together, we have broken barriers across domains impacting the areas of catalysis, medicine, and sustainability."

Key Publications:

  1. A.J. Sterling, A.B. Durr, R.C. Smith, E.A. Anderson, F. Duarte. Rationalizing the diverse reactivity of [1.1.1]propellane through sigma-pi-delocalization. Chemical Science, 2020.
  2. T.A. Young, V. Marti-Centelles, J. Wang, P.J. Lusby, F. Duarte. Rationalizing the Activity of an “Artificial Diels-Alderse”: Establishing Efficient and Accurate Protocols for Calculating Supramolecular Catalysis.  Journal of the American Chemical Society, 2020.
  3. T.A. Young, J.J. Silcock, A.J. Sterling, F. Duarte. autodE: Automated Calculation of Reaction Energy Profiles – Application to Organic and Organometallic Reactions. Angewandte Chemie International Edition, 2021.
  4. T.A. Young, T. Johnston-Wood, V.L. Deringer, F. Duarte. A Transferable Active-Learning Strategy for Reactive Molecular Force Fields.  Chemical Science, 2021.

Other Honors: 

2022  Early Career Award in Chemistry, Novartis
2021  OpenEye Outstanding Junior Faculty Award, American Chemical Society
2021  Harrison-Meldola Memorial Prize, Royal Society of Chemistry
2020  Frank Blaney Award, Molecular Graphics and Modelling Society
2015  Newton International Fellowship, Royal Society
2015  Marie Curie International Career Grant
2010  Fulbright Visiting Scholarship
2009  L'Oréal-UNESCO Women in Science Award Chile


In the Media: 

Royal Society of Chemistry2021 RSC Prize Winners

BEaTS Research RadioEpisode 67: Interview with Dr. Fernanda Duarte