Our PhD researcher, Nayanika Das, presented her work at ACS Fall 2026, the American Chemical Society’s national meeting held in Chicago from August 23 to 27, 2026, during the in-person poster session of the Physical Chemistry (PHYS) Division.
Her contribution, entitled “Computational Analysis of the Free Energy Profile of the First Step of Glutathione Peroxidase 6 (GPX6) Catalysis: Insights into the Role of Selenocysteine and Species-Specific Variations” (Poster 1847, Paper ID 4516513), explores the molecular and evolutionary factors influencing GPX6 catalysis.
Using computational free-energy calculations, the study investigates the role of the catalytic residue—selenocysteine (Sec) or cysteine (Cys)—and species-specific sequence variations. It further examines how interactions between mutations, or epistasis, can influence catalytic properties and contribute to protein evolution.
The conference provided an excellent opportunity to share this research with an international scientific community and engage in discussions across computational chemistry, biochemistry, and molecular sciences.
The work presented builds on the lab’s related study on GPX6 catalysis, published in the Journal of Chemical Information and Modeling (DOI: 10.1021/acs.jcim.6c01502), with code and analysis openly available on GitHub and the underlying dataset deposited in the CORA/CSUC repository.
Nayanika’s participation in ACS Fall 2026 marks an important milestone in her doctoral research at the intersection of computational chemistry, protein catalysis, and molecular evolution. She gratefully acknowledges COZYME and IRIS-CC for providing the grants that made her participation possible.