Archive for the ‘chemistry’ Tag

Google’s Page Rank Algorithms Help Scientists Study Hydrogen Bonding   Leave a comment

As reported by Thomas Claburn of Information Week, Aurora Clark from Washington State University, together with collaborators Mooney and Corrales  from the University of Arizona, recently published a research article in the Journal of Computational Chemistry describing how they used Google’s Page Rank algorithms to study hydrogen bonding.  Page Rank is a link analysis algorithm, developed by Larry Page, which has been patented and is assigned to Stanford University.  Google has an exclusive license.  You can read the patent here.  Page Rank allows Google to assign a degree of “importance” or “relevance” to a web page by determining how many other web pages link to it.  The theory is that if many other web pages link to a given page, that page must be very important or relevant.  Professor Clark discovered that this same process of measuring and ranking connectivity between web pages could be applied to molecules.  For example, water molecules are constantly forming and reforming hydrogen bonds, which in this instance are bonds that form between hydrogen atoms of one water molecule and oxygen atoms of another water molecule.

Professor Clark makes available to other researchers the scripts that she employed in her research, called moleculaR-networks.  She used moleculaR-networks to study the effects of a solute on the network of hydrogen bonds in water.  A solute is a substance which dissolves in a solvent (here, water) to form a solution.  MoleculaR-networks allowed Professor Clark and her team to study the organization of water around the solute, so that the dynamics of solvent shells could be monitored.

Professor Clark explains her research in this video:

I love stories like this that show cross-talk or linkage (!) between different scientific fields, such as computer science and biology or chemistry.  It will be interesting to see what other applications will come of algorithms such as Page Rank in molecular design and modeling.  Who knows what other algorithms may one day find new and unexpected applications.  Will companies such as Facebook or Google branch out into other scientific endeavours?  Will they start patenting new processes which have applications in other scientific disciplines? Only time will tell.


Posted February 19, 2012 by deboraplehn in Google

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