Fernanda Duarte

A transferable active-learning strategy for reactive molecular force fields

Volker L. Deringer, Tom Young, Tristan Johnston-Wood, 2021, Chemical science.

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

Gerhard Fischer, Nobuhiko Tokuriki, Marko Hyvönen, 2018, Proceedings of the National Academy of Sciences.

Expanding the Catalytic Triad in Epoxide Hydrolases and Related Enzymes

Sherry L. Mowbray, Shina Caroline Lynn Kamerlin, Shina C. L. Kamerlin, 2015, ACS catalysis.

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

Shina C L Kamerlin, Ehmke Pohl, Fernanda Duarte, 2019, The journal of physical chemistry letters.

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

Shina Caroline Lynn Kamerlin, Fernanda Duarte, F. Duarte, 2015, Biochimica et biophysica acta.

Computing Organic Stereoselectivity — From Concepts to Quantitative Calculations and Predictions

Qian Peng, Robert S. Paton, Fernanda Duarte, 2016 .

Force Field Independent Metal Parameters Using a Nonbonded Dummy Model

Shina Caroline Lynn Kamerlin, Beat Anton Amrein, Miha Purg, 2014, The journal of physical chemistry. B.