Martin Karplus (born March 15, 1930, Vienna) is an Austrian-born American theoretical chemist. He has been Theodore William Richards Professor of Chemistry at Harvard University since 1979. He is also Director of the Biophysical Chemistry Laboratory, a joint laboratory of CNRS and Universite de Strasbourg in Strasbourg, France.
He received a BA degree from Harvard University in 1950, and a Ph.D. from California Institute of Technology in 1953 while working with Linus Pauling. He was an NSF Postdoctoral Fellow at Oxford University (1953–55) where he worked with Charles Coulson. His brother, Robert Karplus, was an internationally recognised physicist and educator at University of California, Berkeley.
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Martin Karplus has made significant contributions to many fields in physical chemistry, including the nuclear magnetic resonance spectroscopy, chemical dynamics, quantum chemistry, and most notably, the molecular dynamics simulations of biological macromolecules.
Karplus has made varied contributions to nuclear magnetic resonance spectroscopy, particularly to the understanding of nuclear spin-spin coupling and electron spin resonance spectroscopy. The Karplus equation describing the correlation between coupling constants and dihedral angles in protein nuclear magnetic resonance spectroscopy is named after him.
With Andrew McCammon and Bruce Gelin, he published the first molecular dynamics simulation of a protein, the Bovine Pancreatic Trypsin Inhibitor BPTI.[1]
His current research is concerned primarily with the properties of molecules of biological interest. His group originated and currently coordinates the development of the CHARMM program for molecular dynamics simulations. He is a member of the International Academy of Quantum Molecular Science. He has supervised over 200 graduate students and postdoctoral researchers in his long career (since 1955) in the University of Illinois, Columbia University, and Harvard University.