Martin Karplus and Computer Modeling for Chemical Systems

Resources with Additional Information · Karplus Equation

Martin Karplus
©Portrait by N. Pitt, 9/10/03

Martin Karplus, the Theodore William Richards Professor of Chemistry Emeritus at Harvard, is one of three winners of the 2013 Nobel Prize in chemistry

The 83-year-old Vienna-born theoretical chemist, who is also affiliated with the Université de Strasbourg, Strasbourg, France, is a 1951 graduate of Harvard College and earned his Ph.D. in 1953 at the California Institute of Technology. While there, he worked with two-time Nobel laureate Linus Pauling, whom Karplus described as an important early influence.

He shared the Nobel with researchers Michael Levitt of Stanford University and Arieh Warshel of the University of Southern California, Los Angeles. Warshel was once a postdoctoral student of Karplus …

… [T]he prize was awarded for the researchers' work in "the development of multiscale models for complex chemical systems."1

Karplus "has been using supercomputers at the Department of Energy's National Energy Research Scientific Computing Center (NERSC) since 1998, … [beginning] "with an award from Department of Energy's Grand Challenges competition. The Grand Challenges applications addressed computation-intensive fundamental problems in science and engineering, whose solution could be advanced by applying high performance computing and communications technologies and resources.

At the time, Karplus and his colleague, Paul Bash … ran computer simulations at NERSC to gain a complete understanding of the relationship between biomolecular dynamics, structure and function. …

In his 15 years as a NERSC investigator, Karplus and his research group have explored everything from how the molecule ATP synthase acts as a motor that fuels cells, to how myosin, the molecular engine behind muscles, operates." 2


Resources with Additional Information

Additional information about Martin Karplus, computer modeling, and chemical systems is available in electronic documents and on the Web.


Myosin V protein

Courtesy of NERSC
A composite image showing the initial (light gray),
final (color), and target (dark gray) simulation
structures for the Myosin V protein as carried out at NERSC.


Additional Web Pages:


Martin Karplus - Investigator at the National Energy Research Scientific Computing Center (NERSC) at Lawrence Berkeley National Laboratory (LBNL)


Karplus Equation:


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