Dr Fernanda Duarte
Catalysis is key to efficiently and selectively converting available building blocks into valuable functional molecules and materials. Control over the stereochemistry (shape) and functionality (which groups are incorporated) of these materials is a central goal in organic synthesis, and finding more robust and sustainable methods to do so represents a current frontier of the field. Underpinning these developments is the fundamental understanding of the molecular mechanisms involved in catalytic reactions and the electronic aspects governing chemical reactivity.
To address these challenges, our research group develops and applies state-of-the-art computer simulation methods to study organic and bio-organic systems. A primary goal of this effort is the development of predictive models and computational methodologies to rationalise and facilitate the design of artificial catalysts.
To a large extent, our work is motivated by features found in naturally occurring systems and the opportunities they provide for the design of new molecular structures. Examples from my own work include:
- Physical Organic Chemistry
- Asymmetric Catalysis
- Biomimetic Catalysts
- Enzyme Catalyzed Reactions
- F. Duarte and S. C. L. Kamerlin and (Editors). From Physical Chemistry to Chemical Biology: Theory and Applications of the Empirical Valence Bond Approach. John Wiley & Sons, February 2017.
- Q. Peng‡, F. Duarte‡, and R. S. Paton. Computing Organic Stereoselectivity – from Concepts to Quantitative Calculations and Predictions. Chem. Soc. Rev. 2016, 45, 6093. ‡Equal contribution.
- F. Duarte, A. Barrozo, J. Åqvist, N. H. Williams, and S. C. L. Kamerlin “The Competing Mechanisms of Phosphate Monoester Dianion Hydrolysis“. J. Am. Chem. Soc. 2016. , 138, 10664.
- B. A. Amrein, P. Bauer, F. Duarte, Å. J. Carlsson, A. Naworyta, S. Mowbray, M. Widersten, and S. C. L. Kamerlin. “Expanding the Catalytic Triad in Epoxide Hydrolases and Related Enzymes“. ACS Catalysis 2015, 5, 5702.
- B, Barrozo‡, F. Duarte‡, P. Bauer, A. T. P. Carvalho, and S. C. L. Kamerlin. “Cooperative Electrostatic Interactions Drive Functional Evolution in the Alkaline Phosphatase Superfamily”. J. Am. Chem. Soc. 2015, 137, 9061. ‡ Equal contribution.
- F. Duarte, J. Åqvist, N. H. Williams, and S. C. L. Kamerlin. “Resolving Apparent Conflicts Between Theoretical and Experimental Models of Phosphate Monoester Hydrolysis”. J. Am. Chem. Soc. 2015, 137, 1081 (Cover article and Spotlight)
- F. Duarte, B. A. Amrein, D. Blaha-Nelson, and S. C. L. Kamerlin. “Recent Advances in QM/MM Free Energy Calculations Using Classical Reference Potentials” BBA – General Subjects 2015, 1850, 954.
- F. Duarte, P. Bauer, A. Barrozo, B. A. Amrein, M. Purg, J. Åqvist, and S. C. L. Kamerlin “Force-field Independent Metal Parameters Using a Non-bonded Dummy Model”. J. Phys. Chem. B, 2014, 118, 4351.