Modern molecules: Pitt professors bring chemistry to the 21st century

Thanks to two Pitt professors, chemistry students may have an excuse to whip out their smartphones during future study sessions. 

According to a University press release, assistant chemistry professors Geoffrey Hutchison and Daniel Lambrecht received an award from the Camille and Henry Dreyfus Foundation through the Special Grant Program in the Chemical Sciences this month for their project, entitled “Creating an Open Quantum Chemistry Repository.” The project’s goal is to create an online and mobile-ready database for chemical structures and computed properties of molecular compounds that will serve as an interactive and modern way to help students learn about the 3-Dstructure of molecules.

According to Hutchison, as any chemistry student can attest, one of the biggest challenges to learning chemical structures is that students draw 2-D diagrams of molecules when the real shapes are 3-D.  

“When I took [organic chemistry] 20 years ago, we had plastic ball-and-stick model kits to help us with this,” Hutchison said. “We still use plastic ball-and-stick model kits, even though most students have smartphones in their pockets.”

Hutchison said the project came together as a combination of work his lab was already doing with the new idea from Lambrecht to attach QR codes to each molecule in the database.

This way, students can scan the QR codes from a slide in a large lecture hall and get an interactive 3-D view of the structure on their smartphones or tablets.

Adeola Akapo, a senior chemistry and French major, said the project has a lot of potential for helping chemistry students learn concepts, especially those from general chemistry and organic chemistry classes.

Akapo said the ball-and-stick models can be ambiguous in displaying how molecules act in 3-D space. She added that the interactive program would make it easier to see “the polarity of a molecule or that if you rotate a structure a certain way, it has a lower energy.”

“Especially in the context of organic chemistry, you need to understand the 3-D structure to understand if a reaction is favorable or not,” she said. 

Hutchison also said the database will help students explore chemistry in depth at their own leisure. 

“We expect to have 50,000 to 100,000 molecules on the website at first — including common prescription drugs, pesticides, water, etc. — with links to Wikipedia, PubChem and other resources,” he said. 

Hutchison said the project will bring chemistry visualization into the 21st century, especially in the realm of academia.

“Chemists have been using 3-D graphics basically since we’ve had graphical computers. Now it’s 2014, and student expectations about computer graphics have evolved,” said Hutchison. “Why can’t learning chemistry look as good as computer games?”