Schulten was a research powerhouse, leading a team of more than 30 students and postdoctoral scientists in the Theoretical and Computational Biophysics Group, which he founded at the Beckman Institute for Advanced Science and Technology in 1989, the year it opened.
With a background in chemical physics and a keen understanding of the potential of powerful computers to model biological structures and the chemistry that drives them, Schulten led the development of software that allows scientists to observe how molecules behave and interact at the atomic scale. These include VMD, a program for the interactive display, animation, and analysis of large biomolecules, and NAMD, a large-scale molecular dynamics simulation program that incorporates the best available experimental data while accounting for the moment-by-moment chemical interactions of as many as 100 million atoms.
Schulten was among the first scientists to use the Blue Waters supercomputer at the National Center for Supercomputing Applications at Illinois.
“In biology and in biomedicine, we have to realize that basically all organisms are large societies of molecules,” Schulten said at the time. “We need a supercomputer to see that society for the first time.” He used Blue Waters to develop a “computational microscope” that captures biomolecules in action.
Schulten’s group made fundamental contributions to numerous areas of biology, most recently to understanding animal vision, photosynthesis, force generation in cells, membrane channel dynamics, and large-scale cellular organization. He and his colleagues revealed the precise chemical structure of the HIV capsid and contributed to a deeper understanding of the chemistry of odor detection.
“Klaus was one of the most creative, far-sighted and ambitious pioneers of quantitative and computational biology,” said physics professor Yann Chemla. “He will be remembered not just for his groundbreaking development of computational approaches to biology, but for the many important biological insights that emerged from these approaches, in fields as wide-ranging as neuroscience and molecular biology.”
“The void left by his loss is very significant, not only to our group, but for the scientific community at large,” said Beckman Institute postdoctoral researcher Juan Perilla, a member of Schulten’s lab. “His contribution to science was immeasurable. He was always seeking to do what no one had ever done before. At the same time, he was extremely generous and shared his achievements with everyone.”
Schulten was a Swanlund Professor of Physics, the director of a National Institutes of Health Center for Macromolecular Modeling at Beckman, and a co-director, with Chemla, of the National Science Foundation Center for the Physics of Living Cells at Illinois. He also was affiliated with the Department of Chemistry and the Center for Biophysics and Computational Biology at the U. of I. He trained more than 77 graduate students in physics, biophysics, and chemistry at Illinois.
Schulten was born Jan. 12, 1947, in Recklinghausen, Germany. He graduated from the University of Muenster with a degree in physics in 1969, and obtained a Ph.D. in chemical physics from Harvard University in 1974. He was a professor at the Technical University of Munich before joining the physics department at the U. of I. in 1988.
He is survived by his wife, U. of I. chemistry professor Zan Luthey-Schulten; his daughter, Charlotte Schulten; and a son-in-law, S. Case Bradford.