Alan Shusterman Lab

Here’s the set up: I draw three chemical structures on the board, all of them unfamiliar. Then I ask you some questions: Which one has the strongest odor? Which one raises your body temperature the most? Which one is most effective at strengthening long-term memory? Which one is most effective at curing a case of acne? Which one is most effective at reducing arthritis pain?

All of these questions ask you to make a predictive leap, starting from a chemical structure and ending at a biological phenomenon, what we call ‘bioactivity‘. As you might expect, this ability to make structure-to-bioactivity predictions is critical in the development of new medicines. However, it could also play a vital role in protecting people from hazardous chemicals. To learn more about predicting the bioactivity of toxic chemicals, check out “Crowdsourcing Toxicity Prediction” (C&E News, 1 July 2013, p. 18). This could be a good thesis topic…

My 2011-12 sabbatical is entering its final weeks and I am already receiving emails about college business that supposedly only I can deal with. Sigh.

So whatever happened to that long list of possible sabbatical projects I outlined last August (Bond, Valence Bond)? Well, a lot actually.

• Wavefunction and I submitted an SBIR grant proposal to NSF last summer to develop software for the iPad. In the Fall we received our rejection letter. Our proposal was: Not good enough. Not original enough. Not enough potential market impact. (To be honest, I have forgotten what their reasons for rejection were. We move on.)
• So, in that "move on" spirit … Wavefunction and I continued work on a molecular modeling app for the iPad. I traveled to the ACS national meeting in Denver, CO, last September and demo'd an early version of the app to everyone who stopped at the Wavefunction booth. Design and development continued through the winter and spring and, just last week, the new iSpartan app made its debut in the iTunes App Store. It's a pretty slick way to do serious molecular modeling. To build a model, you literally sketch molecules the way you would with pencil and paper (the old-fashioned "click" to draw bonds, atoms, and rings is largely gone), press a button, and say, "shazam!" (or maybe "spartan!") The sketch instantly turns into a 3D model. With a few more taps you can animate vibrations, display orbitals, and see calculated NMR spectra. To get full details on iSpartan, visit Wavefunction's iSpartan info page.
• The Denver ACS meeting was useful for another reason as well. My Ph.D. adviser, Prof. Charles Casey, stopped by the Wavefunction booth to say hello and we got to talking about some of the research projects that he was working on. One of them involved predicting proton NMR chemical shifts for an isotopically labeled molecule that an old friend and fellow grad student, Dr. Mark Cesa, had made as part of his thesis research. By March we had calculated the data we needed to settle a long-running research problem and by June we had submitted an article to Organometallics for publication. The referees recently gave us "two thumbs up" (along with two lists of revisions) and the final draft will be back in the editor's hands before the end of the month.
• And, finally, all this month (and all next month and well into next semester) I am keeping busy writing POGIL learning activities to be used in Chem 201 this fall. It is a painfully slow process (3-5 days of writing per activity; Andrei Straumanis – I can't thank you enough! This would have been impossible without you.), but I am really excited about the product. I think the students and I are going to have a blast working on these in class.

And what will I do next summer? Take another look at those book ideas? Or work on a new version of iSpartan or perhaps Odyssey for the iPad? Or, maybe even a closer look at valence bond models for organic chemistry? Who knows?