Nobel Prize: Chemistry

Computational chemists

Print edition : November 29, 2013

Michael Levitt of Stanford University School of Medicine. Photo: handout/AFP

Arieh Warshel of the University of Southern California. Photo: DAVID MCNEW/AFP

Martin Karplus of Harvard University. Photo: DOMINICK REUTER/REUTERS

Fig. 1. In today's computational models of chemical processes, calculations are based on quantum physics at the core of the system. Further away from the action, they are based on classical physics, and at the outermost layers, atoms and molecules are even lumped together in a homogeneous mass. This is like a digital image (right) processed at different pixel resolutions; higher resolutions at the centre and lower resolutions on the periphery.

Fig. 2. The mirror symmetric molecule 1,6-diphenyl-1,3,5-hexatriene studied by Martin Karplus and Arieh Warshel.

Fig. 3. To understand enzyme action, Levitt and Warshel investigated how lysozyme cleaves a glycoside chain. They modelled only the relevant parts of the system using quantum chemistry and treated most of the surrounding using classical models.

Three American scientists share the Nobel Prize in Chemistry for developing a multi-scale modelling approach that can simulate all kinds of chemical processes, from molecules of life to industrial processes to drugs for optimal health care.
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