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October 09, 2013

2013 Nobel Prize in Chemistry Goes to Computational Chemists

2013 Nobel Prize in Chemistry Goes to Computational ChemistsThis year's Nobel Prize in Chemistry has been awarded to Martin Karplus (University of Strasbourg, France, and Harvard University, USA), Michael Levitt (Stanford University, USA) and Arieh Warshel (University of Southern California, USA) "for the development of multiscale models for complex chemical systems". Their work in the 1970s laid the foundation for the powerful programs that are used today to simulate complicated chemical processes including the reactions that enable proteins to work in the body's cells and the mechanisms by which drugs couple to their target proteins. "Aided by the methods now awarded with the Nobel Prize in Chemistry, scientists let computers unveil chemical processes, such as a catalyst's purification of exhaust fumes or the photosynthesis in green leaves", the Royal Swedish Academy of Sciences said in a statement.

Although it wasn't a surprise, Karplus told ChemPhysChem he was excited about receiving the prize: "Many of my students and colleagues have written that they had been expecting it for a long time. Of course, I am happy to receive it, even at this late date", he said. The most important contribution made by this year's Laureates was that they combined the principles of classical physics with quantum physics to simulate how atoms and molecules interact with each other in the real world. Their work resulted in computer programs that are simple to use but still highly accurate.

"Multiscale modeling, as considered in the Nobel citation, is the mixing of quantum and classical mechanics in the potential function describing the atomic interactions, which makes possible the study of the reactions in enzymes that are essential to life processes", Karplus told ChemPhysChem. "However, the mixing of quantum and classical mechanics plays a much more fundamental role in that it makes possible the treatment of the atomic motions, classically, even when the potential surfaces on which they move are treated quantum mechanically. It is the latter that underlies the developments that have made modeling of such great importance in understanding how biomolecules, such as proteins, function. My essential contribution has been to extend molecular dynamics simulations from early applications to small molecules in the 1960s [e.g. the exchange reaction resulting from a hydrogen atom and a hydrogen molecule] to systems like proteins, nucleic acids, and their complexes".

According to the Royal Swedish Academy of Sciences, "the strength of classical physics was that calculations were simple and could be used to model really large molecules. Its weakness, it offered no way to simulate chemical reactions. For that purpose, chemists instead had to use quantum physics. But such calculations required enormous computing power and could therefore only be carried out for small molecules. This year's Nobel Laureates in chemistry took the best from both worlds". Thanks to their research, modern computer programs are able to perform quantum and classical calculations on different parts of a single molecule. For example, in simulating how a drug couples to a protein in the body, scientists can now perform quantum calculations at the specific interaction sites (where the reaction takes place) and simulate the rest of the large protein molecule using less computer-intensive classical physics.

The 2013 Nobel Prize in Chemistry highlights the increasing role that computers are playing in chemistry, pharmacy, biology and materials science. "Applications of this methodology, as embodied in programs like CHARMM have made simulations an approach central to chemistry and more recently to structural biology", Karplus said. CHARMM (Chemistry at HARvard Molecular Mechanics) is a widely used molecular simulations software with broad applications in many-particles systems and a primary focus on the study of molecules of biological interest. The program was first released in 1983.

Image: Nobel Medal (© ® The Nobel Foundation). Source and further information at

Kira Welter

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