A grant to see molecules in 3-D

November 19, 2014

PITTSBURGH--Remember constructing ball-and-stick models of molecules in your high school or college chemistry classes? Well, that might soon be a thing of the past for Pitt students looking to get a three-dimensional understanding of molecular structures.

University of Pittsburgh chemists Geoffrey Hutchison and Daniel Lambrecht recently received a 2014 Camille and Henry Dreyfus Special Grant Program in the Chemical Sciences award for their project, "Creating an Open Quantum Chemistry Repository." This effort aims to create an open mobile-ready, web-based database of accurate, quantum calculations of molecules. The "Pitt Quantum Repository" will consist at first of 50,000 to 100,000 molecules and quantum chemical data. The database will grow over time to include more molecules and more computed properties.

"It's chemistry in the 'cloud,'" says Hutchison, associate professor of chemistry in the University of Pittsburgh's Kenneth P. Dietrich School of Arts and Sciences.

Almost all areas of chemistry rely on the three-dimensional nature of molecules, including stereochemistry, symmetry, molecular interactions, and reactivity. Consequently, understanding and developing intuition of molecular geometry, distances, and dynamics are critical for students.

Yet topics such as chirality or basic shapes can be difficult to understand with the traditional two-dimensional depictions used in textbooks or PowerPoint slides and handouts. At the same time, students are immersed in digital media with interactive 3D worlds of computer games and mobile devices, and they have high expectations of ubiquitous and readily accessible online resources. While many online chemistry databases offer 3D molecular shapes, few are interactive, comprehensive, well curated and maintained, user friendly, and mobile ready.

The Pitt Quantum Repository will allow instructors to put "QR" barcodes on handouts or presentation slides. Students will then be able to scan the codes during a lecture, taking them to an interactive 3D visualization on their phone or tablet.

"We may be incorporating [the "quantum repository"] in some lab manuals next spring," says Lambrecht, Pitt assistant professor of chemistry. "We want to start with the large lecture classes for greatest impact."
-end-


University of Pittsburgh

Related Chemistry Articles from Brightsurf:

Searching for the chemistry of life
In the search for the chemical origins of life, researchers have found a possible alternative path for the emergence of the characteristic DNA pattern: According to the experiments, the characteristic DNA base pairs can form by dry heating, without water or other solvents.

Sustainable chemistry at the quantum level
University of Pittsburgh Associate Professor John A. Keith is using new quantum chemistry computing procedures to categorize hypothetical electrocatalysts that are ''too slow'' or ''too expensive'', far more thoroughly and quickly than was considered possible a few years ago.

Can ionic liquids transform chemistry?
Table salt is a commonplace ingredient in the kitchen, but a different kind of salt is at the forefront of chemistry innovation.

Principles for a green chemistry future
A team led by researchers from the Yale School of Forestry & Environmental Studies recently authored a paper featured in Science that outlines how green chemistry is essential for a sustainable future.

Sugar changes the chemistry of your brain
The idea of food addiction is a very controversial topic among scientists.

Reflecting on the year in chemistry
A lot can happen in a year, especially when it comes to science.

Better chemistry through tiny antennae
A research team at The University of Tokyo has developed a new method for actively controlling the breaking of chemical bonds by shining infrared lasers on tiny antennae.

Chemistry in motion
For the first time, researchers have managed to view previously inaccessible details of certain chemical processes.

Researchers enrich silver chemistry
Researchers from Russia and Saudi Arabia have proposed an efficient method for obtaining fundamental data necessary for understanding chemical and physical processes involving substances in the gaseous state.

The chemistry behind kibble (video)
Have you ever thought about how strange it is that dogs eat these dry, weird-smelling bits of food for their entire lives and never get sick of them?

Read More: Chemistry News and Chemistry Current Events
Brightsurf.com is a participant in the Amazon Services LLC Associates Program, an affiliate advertising program designed to provide a means for sites to earn advertising fees by advertising and linking to Amazon.com.