Chemistry Nobel for molecular dynamics

Completing this year’s science Nobels, the prize for chemistry goes to Martin Karplus, University of Strasbourg and Harvard University; Michael Levitt, Stanford University; and Arieh Warshel, University of Southern California, “for the development of multiscale models for complex chemical systems.”

The three scientists pioneered a method called molecular dynamics, where Newton’s Laws of motion are solved in time steps for an ensemble of many atoms, said William Casey, professor of chemistry at UC Davis.

“This method is now very wide spread and geochemists employ it a lot,” he said.

Bill Casey and Jim Rustad of UC Davis used molecular dynamics to figure out how water interacts with metal oxides.

Bill Casey and Jim Rustad of UC Davis used molecular dynamics to figure out how water interacts with metal oxides.

For example, last year Casey and James Rustad, formerly a professor at UC Davis and now a chemist at Corning Inc., used molecular dynamics to come up with a new way to think about how water interacts with metal oxides, the most common minerals in the Earth. The work has implications ranging from understanding corrosion and how toxic minerals leach from rocks and soil to development of new types of batteries or catalysts for splitting water to produce hydrogen fuel.

“In my opinion, the work honored by this prize opened the doors to simulations of large molecules and assemblies of molecules,” said Dean Tantillo, a professor of theoretical organic chemistry at UC Davis.  “Thousands and thousands of such computational projects have since been carried out and have led to insights into the inner workings of a wide variety of chemical and biological processes.”

President Obama presents Berni Alder with the National Medal of Science for his work on molecular simulations, October 2009.

President Obama presents Berni Alder with the National Medal of Science for his work on molecular simulations, October 2009.

Another pioneer in the same field is Berni Alder, professor emeritus of applied science at UC Davis. In 2009, Alder was awarded the National Medal of Science by President Obama for his pioneering work on molecular dynamics. Alder began his work on a type of computer simulation called Monte Carlo models in the 1940s at Caltech, using mechanical computers.

More:

A Q&A with Berni Alder (2009)

Press release from the Nobel committee

 

 

 

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