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NCSA remembers Klaus Schulten

If you say “Klaus,” almost everyone at the National Center for Supercomputing Applications (NCSA) knew you were referring to long-time NCSA collaborator Klaus Schulten. Dr. Schulten passed away on October 31 after an illness.

As the leader of the Theoretical and Computational Biophysics Group at the University of Illinois’ Beckman Institute, Dr. Schulten pioneered the development of tools and techniques that he collectively referred to as a “computational microscope.”

The analogy was apt; just as light microscopes gave scientists the first glimpse of cells, Dr. Schulten used computational methods to obtain an even more fine-grained look at the basics of life, often modeling millions of atoms at a time. The computational microscope allowed him to get a detailed look at how molecules behave, revealing the basic structures and processes of life.

Better understanding of these basic processes and structures can lead to better understanding of diseases and new avenues for developing potential treatments. Dr. Schulten’s group created simulations that have provided never-before-seen views of such function as the chemical structure of the HIV capsid and the first-ever simulation of an entire life form, the complete satellite tobacco mosaic virus.

“Klaus Schulten was a remarkable scientist whose passion for knowledge and for communicating not only that knowledge but his excitement for learning and research was inspirational,” said Dr. Bill Gropp, acting director of NCSA. “The scientific community has lost a visionary and an advocate.”

O2 gas inside sperm whale myoglobin.

Atom-by-atom simulation of the satellite tobacco mosaic virus.

All-atom model of the immature lattice of the Rous sarcoma virus.

All-atom model of the HIV-1 capsid.

The atomic model of rabbit hemorrhagic disease virus capsid.

Molecular model of the E. coli transmembrane chemosensory array.

All images courtesy Theoretical and Computational Biophysics Group at the University of Illinois at Urbana-Champaign.

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