Trio win Nobel Prize for computer modelling of chemical reactions

Models evolved by Martin Karplus, Michael Levitt and Arieh Warshel could help optimise solar cells, catalysts in vehicles and even drugs

Published: Wednesday 09 October 2013


The 2013 Nobel Prize for Chemistry has been awarded to three scientists who have made it possible to use computer models for deciphering complex chemical reactions. Chemical reactions occur at lightning speed and it is impossible to experimentally map every step. Researchers Martin Karplus, Michael Levitt and Arieh Warshel's work in the 1970s has made it possible.

Martin Karplus is associated with Université de Strasbourg, France and Harvard University, Cambridge, USA. Michael Levitt is with Stanford University School of Medicine, Stanford, USA and Arieh Warshel is from University of Southern California, Los Angeles, USA.

For modelling chemical reactions, the researchers earlier had to choose between models that were based either on classical physics or quantum physics. Classical physics allows modelling of large molecules but does not allow for the simulation of chemical reactions. On the other hand, quantum physics can be used to study reactions but as the process requires enormous computing power, it can be used only on small molecules.

The three researchers married the two and developed models that allowed the use of both simultaneously. For example, in a reaction where a drug couples to its target protein in the body, the computer performs quantum theoretical calculations on those atoms in the target protein that interacts with the drug. The rest of the large protein is simulated using less demanding classical physics.

These models can be used for understanding processes such as a catalyst’s purification of exhaust fumes or photosynthesis in green leaves. The strength of the methods is that they are universal. They can be used to study all kinds of chemistry, from the molecules of life to industrial chemical processes. Scientists can use it to optimise solar cells, catalysts in motor vehicles and even drugs.


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