PHOTOCONTROL OF PROTEIN-PROTEIN AND PROTEIN-LIGAND BINDING
Light is an ideal tool to control biological processes since it offers a high degree of spatiotemporal resolution and is noninvasive in the appropriate wavelength range. Bistable molecular photoswitches undergo isomerization upon light irradiation and can induce conformational changes in a bound protein, possibly modifying the affinity of the protein towards a ligand or another protein. The level of photocontrol of protein-ligand binding is highly dependent on the point of attachment of the photoswitch to the protein. Computational studies provide detailed atomic level information about the dynamics of the wild-type protein-ligand complex as well as the photoswitch-functionalized complexes that are necessary in order to optimize the positions and number of incorporated photoswitches and to consequently achieve better photocontrol.
PROTON-COUPLED ELECTRON TRANSFER IN BATTERIES WITH QUINONE-BASED ANODES
Quinones have been experimentally demonstrated as excellent choices for the anode material in aqueous rechargeable batteries. In acid electrolyte, proton-coupled electron transfer (PCET) within a crystalline quinone lattice leads to high capacity storage of protons in the lattice. In collaboration with the Yao group at the University of Houston and the Dawlaty group at the University of Southern California, we aim to understand the structure-property relationship of quinone crystals and lay down the design principles for such materials that will lead to better-performing batteries.
TRANSITION METAL PHOTOCHEMISTRY
Transition metal photochemistry is a crucial component of the functioning of photoreceptor proteins such as CarH as well as solar energy conversion devices. A computational efficient method for modeling the dynamics of transition metal photochemistry will greatly enhance the fundamental understanding of such systems. Our goal is to develop a multi-configurational method with an underlying semiempirical approach that provides an appropriate description of transition metals in order to model the electronic states of these systems.