In addition to its annual lectures, ChBE hosts a weekly seminar throughout the year with invited lecturers who are prominent in their fields. Unless otherwise noted, all seminars are held on Wednesdays in the Molecular Science and Engineering Building ("M" Building) in G011 (Cherry Logan Emerson Lecture Theater) at 4 p.m. Refreshments are served at 3:30 p.m. in the Emerson-Lewis Reception Salon.

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"Why Can't We Engineer Drugs on a Computer? And What Can Be Done About It?"

Michael Shirts, Associate Professor, Department of Chemical Engineering, University of Virginia

Abstract:
The design of airplanes, bridges, chemical plants, and computer chips is aided significantly by modern computational tools. Design of novel molecular entities, however, is done primarily by trial-and-error. A prime example is the pharmaceutical industry, where the complexity of biomolecular interactions has greatly limited our ability to model and design effective small molecule drugs. This means drug design has remained somewhat of a black art, relying on many ad hoc assumptions and on the intuitive insights of experienced medicinal chemists.

What are the barriers that must be overcome in order to model drug-ligand binding affinities, solubilities, partitioning into delivery formulations and polymorph stabilities effectively? Is there a hope to change the process of designing drugs with high affinities and a specific mode of action from a trial-and-error art to a nanoscale engineering process using high-quality, reliable modeling? And finally, what other macromolecular machinery could we build to carry out separations or controlled reactions if we can model non covalent interactions at the level necessary to design drugs?

I will discuss research in our group working toward the goal of modeling noncovalent interactions sufficiently reliable and efficient to have a place in the pharmaceutical workflow.