Investigating Heme Superoxo and Peroxo Mediated Pathways of Heme Enzymes Using Functional Synthetic Mimics

Abstract: Heme enzymes mediate a plethora of paramount reaction pathways in a wide variety of organisms, including humans, wherein dioxygen activating heme enzymes are prevalent.[1, 2] Interestingly, a number of pivotal geometric and electronic parameters in concert fine-tune such heme centers for their specialized reactivities, which strongly modulate the reactivity properties of their relevant reaction intermediates.

Spin-phonon and spin-electric coupling in magnetic molecules

Abstract: Molecules represent the smallest arbitrarily-designable quantum entities and they show promise for several applications in quantum science. Some difficulties arise from their large number of degrees of freedom which lead to unfavourable spin-phonon coupling pathways, but at the same time they offer significant opportunities, for example tuning the spin-electric coupling that can arise in the presence of significant spin-orbit coupling.

Merging Abiotic and Biological Catalysis for Sustainable Synthesis and Chemical Biology

Abstract: My group develops catalysts that merge the benefits of enzymes and abiotic chemistry. In one research area, we are using DNA as a nano-scaffold to accelerate reactions through pre-organization of multiple abiotic catalysts, akin to enzyme active sites but not limited to the natural amino acids and cofactors. I will describe our development of a platform to rapidly evaluate millions of DNA nanocatalysts using DNA barcoding and combinatorial synthesis, thus mimicking the process of directed evolution in discovering highly active abiotic catalyst systems.

Theoretical Approaches to Photoinduced Charge Transfer in the Condensed Phase

Abstract: Photoinduced charge and energy transfer in condensed-phase systems plays a crucial role in solar energy conversion, particularly in organic photovoltaic (OPV) materials. This talk will introduce newly developed computational frameworks that integrate three levels of description: rate constants, time-dependent rates, and nonadiabatic dynamics. At the core of these approaches is the linearized semiclassical (LSC) method, which enables the study of electronic transitions in complex many-body systems at an all-atom resolution.

Organic Reactions Lecture: Synthesis of securines, secuarmines, and chartellines

Abstract: Securines and securamines are alkaloids that contain a cis-enamide, neopentylic alkyl chloride, bromoimidazole, and a pyrroloindoline that was reported to exist in a solvent-dependent equilibrium with the corresponding indole–macrolactam isomer.  More complex isolates contain an oxidized hexacyclic structure, and varied bromination of the indoline that correlates with their cytotoxicity.  We recently developed a flexible route that provides access to the three skeletally-distinct classes of isolates and which will support elucidation of their structure–function re

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