Tags: Departmental Colloquium


Computer-Guided Efficient Discovery of Potent Enzyme Inhibitors

Drug discovery is being pursued through computer-aided design, synthesis, biological assaying, and crystallography. Lead identification features de novo design with the ligand growing program BOMB or docking of commercial compound libraries. Emphasis is placed on optimization of the resultant leads to yield potent, drug-like inhibitors. Monte Carlo/free-energy perturbation (FEP) simulations are often executed to identify the most promising…


PETase: Engineering and characterization of a plastic "eating" enzyme

Plastic pollution has reached alarming levels in the environment, particularly in our oceans. From documentary programs such as Blue Planet II, through to media from around the globe, the sheer scale of the problem is now receiving the attention that it deserves. One of the most common plastics, polyethylene terephthalate, or PET, is made from simple monomer building blocks that are linked together via ester bonds, hence the name polyesters.…


Novel Cross-linkers and Pharmacological Chaperones Inspired by In Vivo Protein Modifications

This seminar will address three topics. 1: Protein PTMs that cause or contribute to neurodegenerative disease. 2: Protein PTMs that ameliorate neurodegenerative disease. 3: Cyclic thiosulfinate cross-linkers. These highly tunable S-cross-linkers avoid the toxic dead-end modifications created by previous cross-linkers, making safe in vivo cross-linking possible. Applications of this novel, click-type cross-linking reaction include: protecting…


When Counting Electrons Matter: Tuning Noncovalent Interactions with Aromaticity

Aromaticity and hydrogen bonding are traditionally considered to be largely separate ideas in chemistry. We find however, that just as a change in aromaticity can enhance chemical reactivity (e.g., consider the effect of an aromatic transition state on a cycloaddition reaction)—a change in aromaticity can perturb the strengths of hydrogen bonding interactions (and even more exotic types of noncovalent interactions). Hydrogen-bonding interactions…


Accurate Quantum Chemical Methods for Excited Electronic States and Transition-Metal Compounds

I will report our latest developments of multireference methods with special focus on multiconfiguration pair-density functional theory (MC-PDFT) [1] and its application to understanding the properties and reactivity of electronically excited states [2] and transition metal-containing systems.[3] MC-PDFT combines mutireference wave functions and density functional theory methods to treat strongly correlated systems. I will illustrate examples of…


Catalyzing and Controlling Chemical Reactions with Electric Fields

Chemists appreciate that the rate of redox reactions can be manipulated by means of an electrical potential gradient. However, it was only in 2016 that it was shown that an external electric field can also be used to catalyze non-redox reactions, thereby opening up a new dimension to chemical catalysis [1]. So-called electrostatic catalysis arises because most chemical species have some degree of polarity and so can be stabilized by an…


Chemical Thinking: A fresh look at the General Chemistry curriculum

This presentation demonstrates the use of discipline-based education research to inform curriculum development and enhance student learning in chemistry, with discussion of general implications for instructional teams engaged in evidence-based course transformation.  Despite multiple calls for reform, introductory science curricula at many universities tends to be fact-based and encyclopedic, built upon a collection of isolated topics,…


The Fascinating World of Metal Organic Frameworks: Modeling and Application

In this colloquium, I will start out by giving a general introduction to metal organic framework (MOF) materials, explaining their extreme versatility and thus the tremendous interest in them in physics, chemistry, and materials science. I will then outline the difficulties in reliably modeling interactions of MOFs with small molecules, which are often governed by weak van der Waals forces. These interactions are not easily captured by common…


Creating Complex Interfaces Using Surface-Initiated Polymerization and Post-Polymerization Modification


Laser Spectroscopy of Radicals, Carbenes, and Molecular Clusters in Helium Droplets

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