Tags: Departmental Colloquium


Design of Targeted Polymeric Nanocarriers for Drug Delivery

Nanoscale polymeric particles, in particular self-assembled block copolymer micelles, have been utilized in pharmaceutics for development of novel therapeutic and diagnostic modalities. Advantages of the polymeric micelles include their small size, long circulation in bloodstream, ability to circumvent renal excretion and extravasation at sites of enhanced vascular permeability. They can be designed to facilitate the incorporation of a variety…


Designing, Implementing, and Assessing a New Four-Year Undergraduate Curriculum

  Acknowledging the limitations of traditional curricula and pedagogy, this seminar will describe the process of designing a new four-year curriculum at Emory University. The major goals of this reform effort include an emphasis on core ideas and scientific practices rather than content and historical course boundaries in order to convey the excitement, relevance, and interdisciplinary nature of 21st century chemistry to undergraduate…


Performing Chemical Experiments on the Computer – Past, Present and Future

The Computational and Theoretical Chemistry Group (CATCO) at Southern Methodist University (SMU) is devoted to the development and coding of quantum chemical methods and their application to pending chemical problems. A potpourri of research topics will be presented including: i) The elucidation of chemical bonding and weak chemical interactions with the Local Vibrational Mode Theory ranging from catalyst and materials design to structural…


Bonding in Heavier Group 14 Element Multiple Bonded Species: London Dispersion Force Effects and Charge-Shift Character

The main themes of the lecture are the bonding in low-coordinate or  multiple bonded heavier group 14 element compounds and the reactions of such compounds with hydrogen and other small molecules. It will be shown that the studies of these topics have led to new insights on the nature of the element-element bonding. In addition, they have highlighted the often subtle effects of London dispersion forces on their structure, stability, and…


Infrared Spectroscopy of Alkyl Radicals in Helium Droplets and Solid para-Hydrogen


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…
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