Nobel Prize in Chemistry · 2013
Martin Karplus
Refugee from Nazi Vienna who taught computers to show atoms moving inside proteins, making simulation a core tool of biology.
The Nobel citation: “for the development of multiscale models for complex chemical systems”
- Born
- March 15, 1930, Vienna, Austria
- Died
- December 28, 2024, Cambridge, MA, USA
- Shared with
- Michael Levitt, Arieh Warshel
- Affiliation at the time
- Université de Strasbourg, France; Harvard University, USA
Chemistry prize
2013
Shared with 2 other laureates.
Age that year
83years
Born in 1930.
Sources cited
22
Fact-checked September 24, 2026.
- Days after the Nazi takeover of Austria in 1938 he fled Vienna with his mother and brother. His father, jailed as a hostage, rejoined them months later at Le Havre.
- As a high-school student he was a top winner of the Westinghouse Science Talent Search, with a project on seabirds, and met President Truman.
- Linus Pauling, his PhD adviser and a two-time Nobel laureate, called him his most brilliant student.
- His first protein simulation, published in 1977, covered just 9.2 trillionths of a second, yet it showed that proteins jiggle constantly instead of sitting still.
- He was also a serious photographer and cook, and once worked in the kitchen of El Bulli, the famed Spanish restaurant.
The breakthrough
Molecular dynamics: computer films of atoms moving inside proteins
Proteins are the working machines of living cells. X-ray pictures of the 1970s showed them as frozen shapes, like a single photo of a dancer. Karplus wanted to see the whole dance.
His key idea came from simple chemistry. In the 1960s his group followed a hydrogen atom crashing into a hydrogen molecule using Isaac Newton's ordinary laws of motion, the same math that describes billiard balls. Full quantum calculations done a decade later showed the results were accurate. If Newton's laws worked even for hydrogen, the lightest atom, they should work for the carbon, nitrogen and oxygen atoms that make up proteins.
The method: work out the forces on every atom, move each atom a tiny step, recompute the forces, and repeat thousands of times. Played back, the steps form a film of the molecule in motion. In 1977 Karplus, Andrew McCammon and Bruce Gelin published the first such simulation of a protein, a small one called BPTI, covering 9.2 trillionths of a second. It showed atoms constantly jiggling in a fluid-like way, which surprised scientists who pictured proteins as rigid.
Earlier, in 1972, he and his postdoc Arieh Warshel built a model that treated some electrons with quantum physics and the rest with simpler classical physics, the first step toward the mixed models the Nobel Prize honored. His group also created CHARMM, a program for simulating biological molecules that is still widely used.[2],[4],[5],[6],[8],[14],[16]
“If I had stayed in Vienna, if there hadn’t been Hitler, probably I would’ve gone to the University of Vienna and been a reasonable scientist.”
What it meant for humanity
Karplus changed what counts as an experiment in chemistry and biology. When he began, colleagues thought computer simulations of proteins were impossible or a waste of time. Today a computer run is a standard way to watch how a protein bends, opens and grabs other molecules, motions too fast and too small to film directly.
Much of this runs on tools his group started. CHARMM, first described in 1983, is used in universities and companies around the world to simulate proteins, DNA, cell membranes and drug molecules, and its first paper has been cited more than 13,000 times. A 2018 review says molecular dynamics helps scientists work out how proteins function, uncover the structural basis of disease, and design drugs. One example: in 2004 a simulation by the group of Andrew McCammon, his former postdoc, revealed a hidden groove in an HIV enzyme, and a review McCammon later co-wrote credits that finding with feeding into the work at Merck that produced raltegravir, the first approved HIV integrase inhibitor.
His earlier Karplus equation links a signal measured by nuclear magnetic resonance (NMR) to the angles between atoms. Chemists have used it for more than 60 years to work out the three-dimensional shapes of molecules, and Karplus said it appears in almost every elementary chemistry course.
He also trained people. His Nobel lecture was dedicated to 244 students and postdocs who had worked in his labs, and a Harvard colleague said they now hold faculty posts at virtually every major university in the United States and Europe.
- The first CHARMM paper (1983), describing his group's program for simulating biological molecules, has been cited more than 13,600 times in Crossref's records.[15],[16]
- The 1977 simulation by McCammon, Gelin and Karplus was the first molecular dynamics simulation of a protein. It showed fluid-like internal motions at odds with the rigid picture from X-ray structures.[5],[8],[14],[17]
- A 2018 review in Neuron says molecular dynamics helps decipher how proteins work, uncover the structural basis for disease and design drugs, and that the groundwork for protein simulations was recognized by the 2013 Nobel Prize.[17]
- A 2011 review co-written by McCammon credits a 2004 simulation of HIV integrase, which found a hidden binding groove, with leading to work at Merck behind raltegravir, the first approved HIV integrase inhibitor.[18]
- His 1959 paper behind the Karplus equation, still used to deduce molecular shapes from NMR data, has more than 2,700 citations in Crossref's records.[2],[7],[19]
- His Nobel lecture was dedicated to 244 'Karplusians', the students and postdocs who had worked in his labs in Illinois, Columbia, Harvard, Paris and Strasbourg.[5]
Impact in numbers
Karplus gave science a method, not a product, so this profile makes no numerical claim, matching the approach taken for his co-laureate Arieh Warshel. Molecular dynamics simulations and the CHARMM program are now everyday tools in chemistry, structural biology and drug research, and the Karplus equation has helped chemists read molecular shapes from NMR data for more than 60 years. But the value of any medicine or discovery these tools helped produce cannot be separated from experiments, faster computers, other simulation software such as AMBER and GROMACS, and thousands of other scientists, including his co-laureates. Any count of lives saved or dollars earned would be invented. What can be said is that he showed, against the doubts of colleagues, that the motion of atoms inside living molecules could be computed and studied, and that idea now shapes how biology is done.
Fundamental scienceHealthTechnology
No number is given here on purpose. Some contributions cannot be counted honestly, and we would rather describe them than invent a figure.
The double edge
No harms have been documented from Karplus's work, which produced research methods and software. The main risk is over-trust. Karplus complained that many users of the Karplus equation never read about its limits, and in his Nobel lecture he warned that errors built into approximate force fields are hard to measure, so experiments are still needed to check simulations. He also publicly questioned why the Nobel committee's scientific background to the prize left out molecular dynamics, a dispute about credit rather than a harm.
- Minor
Models can be trusted too much
Karplus wrote that most people using his equation had not read its limitations and warned that trying to pin down angles to a degree or two was risky. In his Nobel lecture he cautioned that simulations have limits just as experiments do, that force-field errors are hard to quantify, and that experiments are essential to verify results.[2],[5]
Against the odds
Karplus was born in 1930 into a prosperous, highly educated Jewish family in Vienna. His grandfather was a neurologist at the University of Vienna, and the family felt fully Austrian. That did not protect them. In the spring of 1937 two neighbor boys who had been his best friends began taunting him and his brother with antisemitic slurs.
German troops entered Austria on March 12, 1938, with the enthusiastic support of most of the population, and anti-Jewish laws followed quickly. About 192,000 Jews lived in Austria that year; more than 65,000 would be murdered. Days after the Anschluss, Martin, his brother and his mother left by train for Zurich on a supposed ski holiday. His father was not allowed to go. He was held in a Vienna jail as a hostage so the family's money could not leave the country, and was freed only after signing over the family's possessions and paying a release tax. The family reunited at Le Havre and reached New York in October 1938. During their first American summers his parents worked as a handyman and a cook.
His great-aunt, the ethnologist Eugenie Goldstern, was deported in 1942 to the Sobibor death camp and killed. Karplus later said that having to leave Austria gave him a push to do something special.
1937
Discrimination
In the spring of 1937, before the Nazi takeover, two neighbor boys who had been his and his brother's best friends refused to play with them and taunted them with antisemitic slurs.[2]
1938
Persecution
After German troops entered Austria on March 12, 1938, anti-Jewish laws were quickly extended to Austria. About 185,000 to 192,000 Jews lived there in 1938. Emigration cut the number to about 57,000 by December 1939, and more than 65,000 Austrian Jews were murdered in the Holocaust.[11],[12]
1938
Exile
Days after the Anschluss in March 1938 he fled Vienna by train with his mother and brother, disguised as a ski trip to Switzerland. After months in Switzerland and France the family reached the United States in October 1938.[2],[7],[21]
1938
Imprisonment
His father had to give himself up to the Vienna city jail, where he was held for about six months as a hostage so the family's assets could not leave Austria. He was released after signing the family's possessions over to the Nazis and paying a 'release tax'.[2],[6],[10]
1938
Poverty
The family first lived in a welcoming center for refugee families in Boston. They faced a starkly different economic reality from Vienna, and in their first American summers his father worked as a handyman and his mother as a cook.[2],[8]
1942
Family killed
His great-aunt Eugenie Goldstern, an ethnologist known for her studies of Alpine folk culture, was deported in June 1942 to the Sobibor extermination camp in occupied Poland and murdered.[6],[13]
Jewish background
Karplus was born into an accomplished, secular Jewish family in Vienna; Harvard and the Austrian embassy both describe the family as Jewish. On his father's side, his great-grandmother Anna Lieben came from a wealthy Viennese Jewish family. His mother's aunt Eugenie Goldstern, born to Jewish parents in Odessa, was murdered in the Holocaust. He recalled that the family celebrated Christmas with a tree and presents. No source describes religious practice in his adult life, but he said he gave his son, Mischa, a name with a Jewish connotation, unlike the names his relatives chose. After the Nobel he spoke out about antisemitism in present-day Austria.[6],[7],[10],[13],[22]
Key dates
March 15, 1930
Born in Vienna, Austria, the younger of two sons in an accomplished Jewish family.[1],[2],[6]
March 1938
Days after the Anschluss, flees by train to Zurich with his mother and brother; his father is held in a Vienna jail as a hostage.[2],[6]
October 1938
Reunited with his father at Le Havre, the family arrives in New York and settles near Boston as refugees.[2],[8]
1947
Publishes his first scientific paper, on birds, at age 17, and enters Harvard College.[2],[9]
1953
Earns his PhD at Caltech under Linus Pauling, then leaves for two years as a postdoctoral fellow at Oxford.[1],[2]
1959
At the University of Illinois, publishes the theory behind the Karplus equation, which links NMR signals to molecular shape.[2],[19]
1960
Moves to Columbia University and IBM's Watson Laboratory, where he simulates the H + H2 reaction with Newton's laws on an early computer.[2],[6]
1966
Returns to Harvard as a professor and turns to biological problems such as vision and hemoglobin.[2],[5],[7]
1972
With postdoc Arieh Warshel, publishes the first model mixing quantum and classical physics for a molecule.[4],[20]
June 1977
With Andrew McCammon and Bruce Gelin, publishes the first molecular dynamics simulation of a protein.[5],[14]
1983
His group publishes CHARMM, the biomolecular simulation program that became a standard tool.[7],[15]
October 9, 2013
Awarded the Nobel Prize in Chemistry with Michael Levitt and Arieh Warshel.[3],[6]
August 16, 2024
Receives Austria's Grand Decoration of Honour in Gold with Sash, its highest honor for someone who is not a head of state.[10]
December 28, 2024
Sources
- 1.Martin Karplus - Facts · NobelPrize.org (Nobel Prize Outreach), 2013
- 2.Martin Karplus - Biographical · NobelPrize.org (Nobel Foundation), 2013
- 3.The Nobel Prize in Chemistry 2013 - Press release · Royal Swedish Academy of Sciences via NobelPrize.org, 2013
- 4.Taking the experiment to cyberspace (Popular information, Nobel Prize in Chemistry 2013) · Royal Swedish Academy of Sciences via NobelPrize.org, 2013
- 5.Development of Multiscale Models for Complex Chemical Systems: From H+H2 to Biomolecules (Nobel Lecture, December 8, 2013) · NobelPrize.org (Nobel Foundation), 2013
- 6.'I had the conviction that my ideas were correct' (Harvard's Martin Karplus looks back on path to Nobel Prize) · Harvard Gazette, 2017
- 7.Martin Karplus, pioneering figure in theoretical chemistry, dies at 94 · Harvard Gazette, 2025
- 8.Memorial Minute for Martin Karplus (Faculty of Arts and Sciences) · Harvard Gazette, 2026
- 9.Harvard professor wins Nobel in chemistry · Harvard Gazette, 2013
- 10.Nobel Laureate Martin Karplus Receives Highest Austrian Decoration · Embassy of Austria in the United States (Austria in USA), 2024
- 11.Austria · United States Holocaust Memorial Museum, Holocaust Encyclopedia
- 12.Jewish Losses during the Holocaust: By Country · United States Holocaust Memorial Museum, Holocaust Encyclopedia
- 13.Eugenie Goldstern · Wikipedia
- 14.Dynamics of folded proteins (McCammon, Gelin and Karplus, Nature 267:585-590) · PubMed (National Library of Medicine), 1977
- 15.Crossref metadata record and citation count for Brooks et al. (1983), CHARMM: A program for macromolecular energy, minimization, and dynamics calculations, J Comput Chem 4:187-217 · Crossref, 2026
- 16.CHARMM: The biomolecular simulation program (Brooks et al., J Comput Chem 30:1545-1614) · PubMed Central (National Library of Medicine), 2009
- 17.Molecular Dynamics Simulation for All (Hollingsworth and Dror, Neuron 99(6):1129-1143) · PubMed Central (National Library of Medicine), 2018
- 18.Molecular dynamics simulations and drug discovery (Durrant and McCammon, BMC Biology 9:71) · PubMed Central (National Library of Medicine), 2011
- 19.Crossref metadata record and citation count for Karplus (1959), Contact Electron-Spin Coupling of Nuclear Magnetic Moments, J Chem Phys 30:11-15 · Crossref, 2026
- 20.Crossref metadata record for Warshel and Karplus (1972), Calculation of ground and excited state potential surfaces of conjugated molecules. I. Formulation and parametrization, J Am Chem Soc 94:5612-5625 · Crossref, 2026
- 21.Martin Karplus · Wikipedia
- 22.Cäcilie M. (Anna von Lieben) · Wikipedia
Fact-checked on September 24, 2026 by a separate AI fact-checking pass that re-opened the sources, with 3 corrections made. How we check
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