Martin Karplus

The Multifaceted Life of a Nobel Prize Winning Theoretical Chemist

Martin Karplus, age 94, died peacefully on Saturday, December 28, 2024, at his home in Cambridge, Massachusetts.

Martin was born on March 15, 1930, in Vienna, Austria. He lived a life enriched by the joy of discovery, an eye for photography, and a love of cooking. He was an attentive listener who had much to say, and who had much more on his mind. A Nobel prize winning professor of theoretical chemistry at Harvard University and the Université de Strasbourg and a pioneer in computational biochemistry, Martin's career spanned disciplines and geographies. His many photographs taken throughout his life conveyed the magic in everyday scenes, while the meals he cooked at his homes in Cambridge, Massachusetts, and Strasbourg, France, reflected attention to detail and animated many warm gatherings around the family table.

Martin spent his early life growing up in the suburb of Grinzing, Vienna, together with his parents, his older brother Robert, and many extended family members, which included his grandmother of the prominent Jewish Lieben family. As a child, Martin was strong willed and independent, escaping from daycare (he walked home alone unscathed) and launching a spoonful of spinach to protest dinner table orders to eat it. (Spinach on the Ceiling would later become the title of his autobiography.) In 1938 following the Nazi Anschluss, Martin, his brother Robert, and his mother Lucie fled Austria by train for Switzerland and, rejoined by his father Hans in the port city of Le Havre in northern France, traveled to the United States. Martin's journey as a refugee affected his view of the world and approach to science. To this experience he credited his willingness to venture beyond well understood research areas and ask questions that would "teach him and others something new." In Spinach on the Ceiling, Martin described his parents' gift of a microscope and forays into research in ornithology as formative sparks of his interest in science. He completed undergraduate study at Harvard University and studied with Linus Pauling as a Ph.D. student at California Institute of Technology, launching his scientific career.

After an NSF postdoctoral fellowship at Oxford (1953-55), Martin joined the chemistry faculty at University of Illinois Urbana-Champaign. His work relating nuclear and electron spin magnetic resonance parameters to molecular structure led to the formulation of the "Karplus equation", now widely taught in undergraduate chemistry and premed programs. He began work on chemical reaction dynamics upon moving to Columbia University in 1960, where the computing power of the IBM 650 at the Watson Research Lab enabled Martin and his research group to break new ground.

In 1966, he returned to Harvard University as a tenured professor and soon thereafter to his early interest in biology. Martin understood that the fundamental laws of physics and chemistry were applicable to proteins and other macromolecules and envisioned methods through which these laws could be applied to understand life processes. His group was instrumental in using Newton's classic equations of motion to simulate macromolecules, providing access to protein dynamics. True to his deep interest and knowledge of chemical reaction mechanisms, he pioneered a new approach that required combining quantum and classical mechanics to predict accurately the course of reactions catalyzed by proteins. Based on fundamental principles, Martin and his research group developed the software program Chemistry at Harvard Molecular Mechanics (CHARMM) to simulate the complex interactions of a wide range of biological molecules. Trained as a theoretical chemist, Martin's turn to biological systems followed the path less traveled and has since underpinned many breakthroughs in molecular biochemistry and medicine. In 1992 Martin fulfilled a life-long dream of being able to work in France and joined the faculty at the University in Strasbourg. From then on, he divided his time between Cambridge and Strasbourg. Over the course of his scientific career, Martin developed many rich and productive collaborations with global reach, and his vision and mentorship has impacted the careers of today's leaders in protein computational chemistry. He was instrumental in defining a scientific field that shapes the understanding of biological macromolecules today. In 2013, Martin was awarded the Nobel Prize in Chemistry "for the development of multiscale models for complex chemical systems."

Beyond living a deep life of the mind, Martin's contributions to the world engaged all of the senses. Caltech's proximity to Hollywood led Martin to cultivate an interest in film (and meet Charlie Chaplin). His Ph.D. graduation gift, a Leica IIIC camera, accompanied him to Oxford as an NSF postdoctoral fellow, on a Volkswagen journey from Yugoslavia to Athens, as well as other trips in the U.S. and Europe, capturing scenes of people in everyday life, often unnoticed. In Europe, these snapshots portrayed the whirlwind of reconstruction following World War II. In May of 2013, his work was displayed in Paris at the Bibliothéque Nationale de France. Winning the Nobel Prize simultaneously became an opportunity for Martin to share his photographs widely, and exhibits of highlights from his collection accompanied many of his honorary lectures. At home, Martin developed an early interest in cooking influenced by his mother who was a nutritionist, honed in junior high school home economics and an unexpected sojourn as an apprentice in a classical Parisian restaurant. Well into his 90s, Martin could regularly be found creating exquisite meals for invited guests at his home in Cambridge.

While rightly celebrated for his intellect, his refugee story, and his many scientific contributions, perhaps Martin's greatest impact has come from the people and communities he has connected - through science, photography, cooking and beyond - and who are empowered by his example. Throughout his life, Martin inspired colleagues, students, and family to ask questions that teach you something, even if they take you into unfamiliar territory; to balance confidence with humility; and to persist, listening to your own intuition.

Martin is survived by his wife Marci, son Mischa, and Martin's daughters Reba and Tammy and granddaughter Rachel. Many of the more than 200 graduate students and postdoctoral fellows he mentored over the course of his career are now established in prolific scientific careers of their own.