Martin Karplus was a pioneering theoretical chemist who revolutionized the field of computational chemistry through his groundbreaking work in molecular modeling. Born in Vienna in 1930, he fled with his family to the United States in 1938 following the Anschluss, eventually earning his B.A. from Harvard College in 1950 and his Ph.D. from Caltech at the remarkably young age of 23. His distinguished academic career spanned multiple prestigious institutions including Oxford University, the University of Illinois, Columbia University, and ultimately Harvard University, where he served as the Theodore William Richards Professor of Chemistry for decades. Karplus also maintained significant transatlantic research collaborations as the director of the Biophysical Chemistry Laboratory, a joint facility between the French National Center for Scientific Research and the University of Strasbourg.
Karplus earned worldwide acclaim for developing multiscale models that combine classical and quantum mechanical approaches to simulate complex chemical systems, work that earned him the 2013 Nobel Prize in Chemistry shared with Michael Levitt and Arieh Warshel. His early contributions included the development of the fundamental Karplus equation for determining molecular structures through nuclear magnetic resonance spectroscopy, a critical advancement that transformed structural analysis in organic chemistry. As a visionary in computational methods, he pioneered the application of computer modeling to calculate the molecular dynamics of biological molecules, establishing techniques that made previously unquantifiable chemical processes accessible to rigorous analysis. This foundational work effectively created the field of biomolecular simulation, enabling researchers to explore protein folding, enzyme catalysis, and other complex biochemical phenomena with unprecedented precision.
Beyond his technical contributions, Karplus profoundly shaped the scientific community through his exceptional mentorship of nearly 250 graduate students and postdoctoral fellows, many of whom became leaders in academia and industry. His intellectual leadership extended to memberships in the National Academy of Sciences, the American Academy of Arts and Sciences, and foreign memberships in the Netherlands Academy of Arts and Sciences and the Royal Society of London. Throughout his career, Karplus deliberately changed institutions approximately every five years to engage with fresh perspectives, a practice that fueled his remarkable interdisciplinary reach across chemistry, physics, and biology. Martin Karplus passed away on December 28, 2024, in Cambridge, Massachusetts, leaving an enduring legacy as the prime mover in establishing computational chemistry as an indispensable discipline that transforms how modern chemical and molecular biological research is conducted.
