Gascón Lab

Biomolecular Simulations and Electronic Structure

About the Lab

We study structural and dynamical properties of biomolecules using hybrid quantum-classical simulations.

Scalable Moving-Domain QM/MM Methods

Polarization Effects in Protein Electrostatics

Photochemistry of Carotenoid-containing Proteins

Molecular Modeling of Monolayer Protected Gold Clusters

Photodissociation Pathways of Methanol: Dissociation, Roaming, and Migration
Noah Frese, Debadarshini Mishra, Clark Bray, Cameron Brady, Aaron C. LaForge, Angelo R. Rossi, José A. Gascón, Nora Berrah J. Phys. Chem. Lett. (2025) 16, 11324–11332

Re-examining Cannabidiol: Conversion to Tetrahydrocannabinol Using Only Heat
Daniels, R.; Yassin, O. A; Toribio, J. M.; Gascón, J. A.; Sotzing, G. Cannabis and Cannabinoid Research (2022) ASAP.

Syntheses and Aromaticity Parameters of Hexahydroxypyrrocorphin, Porphotrilactones, and Their Oxidation State Intermediates
Nisansala, H.; Guberman-Pfeffer, M. J.; Chaudhri, N.; Zeller, M.; Gascón, J. A.; Brückner, C. J. Org. Chem. (2022) 87, 12096-12108.

Microsolvation Effects in the Spectral Tuning of Heliorhodopsin
Wijesiri, K.; Gascón, J. A. J. Phys. Chem (2022) 126, 5803-5809.