Aurora Clark, a professor of chemistry at Washington State University, has adapted Google's PageRank software to create moleculaRnetworks, software to help determine molecular shapes and chemical reactions without the expense, logistics and occasional danger of lab experiments, a WSU release reported Monday.
Google's PageRank software uses a mathematical algorithm to measure and rank the relevance of various Web pages to a user's search, and Clark and her colleagues realized interactions between molecules are a lot like links between Web pages; some links between some molecules will be stronger and more likely than others.
"What's most cool about this work is we can take technology from a totally separate realm of science, computer science, and apply it to understanding our natural world," Clark said.
Just as PageRank is effective at looking at massive amounts of Web data at once, moleculeRnetworks can quickly characterize the interactions of millions of molecules and help researchers predict how various chemicals will react with one another, the researchers said.
"Computational chemistry is becoming the third leg in the stool of chemistry," the other two being experimental and analytical chemistry, Clark said.
"You can call it the ultimate green chemistry. We don't produce any waste. No one gets exposed to anything harmful."