Nobel Prize For Computer Chemists
Written by Lucy Black   
Wednesday, 09 October 2013

The Nobel prize for chemistry has been awarded to three chemists who moved chemistry from the lab and into software. 

Computing and programming in particular seems to be a fundamental of scientific research and while there is no Nobel prize for computer science it seems that computer science is part of most Nobel prizes. 

In the case of this years chemistry prize it isn't even lurking in the background. The citation reads

The Nobel Prize in Chemistry 2013 has been awarded to Martin Karplus, Michel Levitt and Arieh Warshel for development of multiscale models of complex chemical systems.

noblenewton

The Nobel PR machine's depiction of classical and quantum mechnics learning to "get on" together.

 

The "multiscale" part of the description refers to the way the model makes use of classical mechanics when it can, only switching to the more accurate quantum picture when it is necessary at smaller scales. Being able to perform such calculations means that it is possible to model not only molecular structure but chemical reactions.  

"Martin Karplus, Michael Levitt and Arieh Warshel laid the foundation for the powerful programs that are used to understand and predict chemical processes. Computer models mirroring real life have become crucial for most advances made in chemistry today."

As any physicist will be quick to point out, chemistry is just applied quantum mechanics - and now we can add that it is also just applied virtual reality. The value of this simulation is that it provides information on the way large molecules react. For example, it can "explain" how an enzyme like lysozyme can break apart a glycoside chain, an anti-bacterial mechanism which is part of the immune system. The software models very large molecules and despite being fast it still needs a supercomputer cluster to do its job in a reasonable time. We still have some way to go before this is desktop software. 

 

Nobelchem

 

As well as in chemistry, software plays a big role in the other much-publicized Nobel - the prize for the Higgs Boson to Francois Englert and Peter Higgs. In 1964 when the equations that predicted the existence of a quantum field and its associated boson were being worked with, the order of the day was a notepad and pencil. However, the actual discovery of the boson at CERN relied not only on a huge machine but huge computing power supplied as a distributed cluster. 

Scientific computing is exciting, rewarding and fun - but you get the Nobel prize for the work in another field rather than in computing.

 

More Information

Press Release: The computer — your Virgil in the world of atoms

Taking the experiment to cyberspace (pdf)

DEVELOPMENT OF MULTISCALE MODELS FOR COMPLEX CHEMICAL SYSTEMS (pdf)

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