A WSU chemistry professor is using Google instead of traditional lab experiments to analyze bonding strengths within millions of molecules.

Aurora Clark, an associate professor of chemistry, is using MoleculaRnetwork, the adapted form of Google’s algorithm PageRank, to help determine the shape and chemical reaction of molecules without the high costs of lab experiments. 

“Each molecule is like a Web page,” Clark said, “with the bonds between the atoms like hyperlinks.”

The same mathematical formulas and concepts that are used to distinguish the connectedness of certain Web pages can be used to distinguish the connectedness and interactions between
molecules, she said.

The idea came from Barbara Mooney, a fourth-year graduate student at the University of Arizona, who combined the world of computer science and chemistry, something that typically isn’t done, Clark said.  

The software took about a year to write and create. Clark is working with colleagues at the University of Arizona as well as undergraduate and graduate students at the WSU campus.

Dan Sullivan, a second-year graduate student studying physical chemistry, is working with Clark on her research project. He said he finds the computer software easy to use.  

“It’s a very simple way to look at data,” he said. “Within two clicks of a mouse you have an entire range of data.”

Before, looking at the bonds within the molecules had to be done by using just the naked eye, Clark said. A process that used to take days or weeks to analyze can now be done in a thirty minute time frame.

Furthermore, the analysis using the MoleculaRnetwork is more precise, she said. Applying the PageRank algorithms allows patterns to be spotted that would otherwise go unnoticed. The new analysis system is also much safer and much more cost effective. 

“This is the ultimate in green chemistry,” Clark said. “We don’t need to worry about safety issues like [typical] lab experiments do. Our biggest concern is getting Carpal tunnel syndrome.”  

There are two ultimate goals Clark hopes to gain from this project, she said. The first to give a large scale understanding of water and the importance of its use. Second, she said she hopes to understand things on a molecular level as well.

By dissolving heavy ions of metal into water, and using the software to analyze the data, it is easy to see how the metals react with the structures of the water bonds, she said. 

Although Clark is using it right now to focus on water molecules, she said the software can be used for further advancements in the scientific world, including new drug designs, researching the malignant folding of proteins that cause certain diseases and analyzing radioactive pollutants.

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Chemistry professor utilizes Google