Can a computer simulate the pulse of a virus?
In short: Klaus Schulten pioneered the use of supercomputers as a "computational microscope." By modeling millions of atoms, he revealed that viruses—which appear symmetrical in still photos—actually pulse asymmetrically. His work bridges the gap between quantum physics and biology, from bird navigation to drug resistance.
Klaus Schulten was a pioneer in computational biophysics who spent over 40 years characterizing biological systems from the atomic level to entire organisms. He championed the idea that we can only understand health and disease by modeling how molecular components work together like clockwork. To achieve this, he moved beyond standard laboratory experiments, using high-performance computing to simulate dynamic processes that are otherwise impossible to observe in real-time.
One of Schulten's most striking achievements involved the satellite tobacco mosaic virus. In 2006, his group used the National Center for Supercomputing Applications to model approximately one million atoms in a drop of salt water for just 50 billionths of a second. This "computational microscope" revealed that the virus pulses asymmetrically despite its symmetrical appearance in still images. It also proved that the protein capsid depends on the internal RNA core; without it, the coat collapses. This suggests the genetic material must be present before the virus can build its structure during reproduction.
Schulten's influence spans diverse scales of physics and biology. He provided theoretical explanations for "optically forbidden" states in vision, explored how magnetic fields might influence chemical reactions (a physical effect previously undemonstrated), and proposed that quantum entanglement of radical-pair systems underlies bird navigation. His legacy includes the development of NAMD and VMD software, which are used by at least 300,000 researchers worldwide to simulate everything from protein interactions to the conversion of sunlight into chemical energy in bacteria.
His career was marked by technological leaps, from carrying a custom-built parallel computer (the T60) through customs in a backpack to utilizing petascale and exa-scale systems. By 2015, his team reached simulations involving 100 million atoms, modeling the chromatophore of purple bacteria—an organelle occupying just one percent of the cell's volume but containing 101 proteins and 16,000 lipids.
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Sources
- Summary by Intellect · source: Klaus Schulten
- Also: Tribute to Klaus Schulten
- Also: The Journal of Physical Chemistry B — Colleagues of Klaus Schulten · CC0 (metadata)
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