Nobel Laureate Karplus is Longtime NERSC User (http://newscenter.lbl.gov/feature-stories/2013/10/18/nobel-laureate-karplus-is-longtime-nersc-user/)
One of the laureates-Martin Karplus of
According to the
"Today the computer is just as important a tool for chemists as the test tube. Simulations are so realistic that they predict the outcome of traditional experiments," writes the
Supercomputers and Modern Chemistry
Long gone are the days when chemists used plastic balls and sticks to create models of molecules. Today, modeling is carried out on computers, and Karplus' work helped lay the foundation for the powerful programs that are used to understand and predict chemical processes. These models are crucial for most of the advances made in chemistry today.
Because chemical reactions happen at lightning speed, it is impossible to observe every step in a chemical process. To understand the mechanics of a reaction, chemists build computer models of these events to study them in detail. The models also allow researchers to look at these reactions at different scales, from electrons and nuclei at sub-atomic scale to large molecules.
Karplus, Levitt and Warshel, revolutionized the field of computational chemistry by making Newton's classical physics work side-by-side with fundamentally different quantum physics. Previously, researchers could only model one or the other. Classical physics models were ideal for modeling large molecules, but they couldn't capture chemical reactions. For that purpose, researchers instead had to use quantum physics. But these calculations required so much computing power that researchers could only simulate small molecules.
By combining the best from both physics worlds, researchers can now run simulations to understand complex processes like how drugs couple to its target proteins in the body. For example, quantum theoretical calculations show how atoms in the target protein interact with the drug. Meanwhile, less computationally demanding classical physics is used to simulate the rest of the large protein.
Karplus and NERSC
Karplus began computing at NERSC in 1998, with an award from
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