The 2013 Chemistry Nobel Prize awarded for computational chemistry

By Dr. Bhanu Neupane

The Nobel Prize in Chemistry for the year 2013 is announced today (sept 9th). It is jointly awarded to three scientists: Martin Karplus (U.S. and Austrian citizen; Professor Harvard University), Michael Levitt (British and Israeli citizen; Professor Stanford School of Medicine), and Arieh Warshel (U.S. and Israeli citizen; Professor University of Southern California) for their pioneering contribution to the  development of computer based model systems to understand the structure  as well as function of various complex chemical/biological systems.
photo source: www.theguardian.com

In recent years, modeling study is considered as a very powerful tool in the study of various complex systems, for example, understanding the interaction between a drug molecule and a specific site in cells or tissues. Recent developments of powerful super computers have enabled us to solve very complicated mathematical problems in short time and very precisely. Sometimes, simulations are so realistic that they predict the outcome of traditional experiments.

Most of the equations required for simulation in Chemistry are based either on Newton’s classical physics or fundamentally different quantum physics.  Karplus, Levitt, and Warshel merged the concept of two physics to study very complicated chemical system in real time. Their approach is to accurately predict behavior of various systems without experiment and also guide experiment in new direction. Before these scientists introduced the concept, modeling Chemists used to choose either Quantum or classical physics. Simulations based on the classical physics were simple and could be used to model really large molecules.  In simulating a chemical reaction (an example), that involves different types of forces between various atoms, quantum physics is important. Quantum physics based calculations, however, are computationally costly (takes long time) and it not possible to do for big molecules in solution phase.

Announcement of 2013 Nobel Prize in Chemistry for theoretical scientist has again proved that simulation research is as important as test tube research and has added extra enthusiasm for young scientists who are pursuing modeling research as their career. There is growing consensus in all area of sciences that lab experiment and modeling (experiment in computer) are equally important to get insight into the complex chemical/physical systems.  
Watch the announcement of the award in this video. In the mean time, if you are interested in learning more about computational chemistry, I suggest following blog posts by Dr. Anant Marahatta.
  1. Computational Chemistry
  2. Practical Approaches of Quantum Chemistry [part 1] 
  3. Practical approaches of Quantum chemistry [part 2]
  4. Practical approaches of Quantum Chemistry [part 3] : Ab initio Quantum Chemistry
  5. Practical approaches of Quantum Chemistry [part 4] : Semi-empirical Quantum chemistry

No comments: