Prof. Jose Gascon, University of Connecticut

Quantum Chemistry in biologically relevant molecules and molecular events

Physical Chemistry Seminar Series

The focus of this talk is about the computation of electronic structure of reaction centers and chromophores in biomacromolecules. Quantum detail is highly relevant not only to fully characterize molecular structures but also to model biologically relevant molecular events. With this in mind, I will present a number of tools to carry out these calculations using, as the central approach, QM/MM. As applications, I will show that QM derived polarization descriptors can lead to a substantial improvement in the refinement of X-ray structures and the computation of protein-ligand docking. Lastly, I will talk about the incorporation of quantum detail in the computation of the energy storage mechanism in squid rhodopsin via the connection of a thermodynamic cycle connecting two different levels of theory, MM and QM/MM.

For more information contact Prof. Angelo Bongiorno (404-385-5169).