Washington State University chemistry professor Aurora Clark claims to have adapted Google’s PageRank algorithm for use in moleculaRnetworks, which is designed to enable scientists to determine molecular shapes and chemical reactions “without the expense, logistics and occasional danger of lab experiments.”

“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,” says Clark.

The software focuses on hydrogen bonds in water. “From a biological or chemical standpoint, water is where it’s at,” says Clark.

An interesting passage from the announcement about the project:

In living things, water can perform key functions like helping proteins fold or organizing itself around the things it dissolves so molecules stay apart in a fluid state. But the processes are dazzlingly complex, changing in fractions of a second and in myriad possible forms.

Google’s PageRank software, developed by its founders at Stanford University, uses an algorithm—a set of mathematical formulas—to measure and prioritize the relevance of various Web pages to a user’s search. Clark and her colleagues realized that the interactions between molecules are a lot like links between Web pages. Some links between some molecules will be stronger and more likely than others.

“So the same algorithm that is used to understand how Web pages are connected can be used to understand how molecules interact,” says Clark.

The work is being funded by the U.S. Department of Energy’s Basic Energy Sciences program.