Googlejant molècules d’aigua?

He vist al post  Googling Molecules: Scientists Revamp The Search Engine, Unlock The Secrets Of Water un abstract tot divertit, que no sabia si era de química o d’informàtica:

In a new twist on the search engine, scientists have reprogrammed it to look at chemistry: Each molecule is a website, each bond is a hyperlink, and PageRank can quickly sort through which ones are the most important. Research just got a lot faster.

Doncs realment és una manera d’analitzar la disposició de molècules d’aigua.

The chemists have applied the same mathematical formulas that helps web searchers locate the most-cited pages to analyze the way molecules are organized. They say the research, once applied, could help clean up toxic dumps, speed drug experiments, and analyze proteins and crystals.

I de fet,

The software helps analyze hydrogen bonds in water, treating the interactions between molecules as if they were hyperlinks between pages. The PageRank software is useful because it can cope with huge amounts of data. Like the billions of pages on the web, the millions of molecules in a droplet of water are constantly shifting as they relate with one another.

Perquè és una nova forma de química computacional…

“Traditionally computer science and chemistry are pretty separate disciplines and it’s very hard to cross fertilize. But I had a very talented student who had gotten a master’s degree in computer science, and so when she switched from computer science to chemistry, she brought all that familiarity with computer science into the chemical realm,

En l’article de la universitat WSU (Chemist applies Google software to molecules) s’hi diu

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 PageRank algorithm is particularly efficient because it can look at a massive amount of the Web at once. Similarly, it can quickly characterize the interactions of millions of molecules and help researchers predict how various chemicals will react with one another.
Ultimately, researchers can use the software to design drugs, investigate the roles of misfolded proteins in disease and analyze radioactive pollutants, Clark says.
“Computational chemistry is becoming the third leg in the stool of chemistry,” the other two being experimental and analytical chemistry, says Clark. “You can call it the ultimate green chemistry. We don’t produce any waste. No one gets exposed to anything harmful.”

Des d’un punt de vista químic, el post de la WSU parla de química analítica, química computacional i química experimental! – La Química computacional, segons la gent de la WSU, és la tercerca pota de la química.

Em sembla interessant tractar les interaccions entre molècules d’aigua fent servir l’algorisme del Pagerank. M’ho hauré de mirar una mica més. Em pregunta si també podríem tractar les interaccions líquides amb followers/fans com a twitter i facebook. Per què no?

L’article ha estat publicat al Journal of Computational Chemistry (imatge de