We develop computational strategies to design capsules that mimic binding and catalytic functions of enzymes.
Supramolecular Catalysis
Key Publications
T. A. Young, R. Gheorghe, F. Duarte. cgbind: A Python Module and Web App for Automated Metallocage Construction and Host-Guest Characterization. J. Chem. Inf. Model. 2020, 60, 354.
T. A. Young, V. Martí-Centelles, J. Wang, P. J. Lusby, F. Duarte. Rationalizing the Activity of an “Artificial Diels-Alderase”: Establishing Efficient and Accurate Protocols for Calculating Supramolecular Catalysis. J. Am. Chem. Soc. 2020, 142, 1300.
T. K. Piskorz, V. Martí-Centelles, T. A. Young, P. J. Lusby*, F. Duarte*, Computational Modeling of Supramolecular Metallo-organic Cages – Challenges and Opportunities, ACS Catal. 2022, 12, 5806.
