Google's PageRank algorithm used to model hydrogen bonds in water

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The Google PageRank algorithm has been used to determine bonds between molecules

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Aurora Clark from Washington State University has found an unlikely application for Google's link ranking technology - harnessing it to analyze hydrogen bonds in water. Connecting the fields of computer engineering and chemistry, her project aims to predict chemical reactivity between differently shaped particles while bypassing the hassle and expense of carrying out actual lab-based experiments.

Water plays a crucial role in almost all biological processes and its particles can interact with other particles in ways too complex to easily measure - when helping proteins fold or when acting as a solvent, for example. In fact, these processes are as complex as ... the interactions between a myriad of Web domains. Taking this analogy to its extreme, Clark redesigned Google's PageRank software to create moleculaRnetworks - a model that allows scientists to decide what chemical connections are likely to be made between different molecular shapes by predicting the "popularity" of particular "links."

"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 strength of the PageRank algorithm, developed by Larry Page and Sergey Brin in their Stanford years, lies in that it is capable of analyzing a large chunk of the whole Web of connections at once. The interrelations between web pages are in constant flux as they depend on a countless number of factors changing in real time. Similarly, the water molecules behave in a manner that resists static description. Applying the PageRank principle helps spot patterns that would otherwise have gone unnoticed.

Although this approach is not going to eradicate the need for lab tests, it could potentially help scientists draw hypotheses that can then be tested in the lab. This is very important news if, like Clark, your job involves analyzing radioactive materials or other stuff you'd rather stay clear from. The project also offers potential benefits to the field of drug design. Think about this next time you Google something, but first play the video below so that Ms Clark can explain the whole thing in her own words.

Source: WSU News

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