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.
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| 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.
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- Computational Chemistry
- Practical Approaches of Quantum Chemistry [part 1]
- Practical approaches of Quantum chemistry [part 2]
- Practical approaches of Quantum Chemistry [part 3] : Ab initio Quantum Chemistry
- Practical approaches of Quantum Chemistry [part 4] : Semi-empirical Quantum chemistry
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