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Arieh Warshel taught computers to simulate enzymes

Arieh Warshel co-created computer models that combine quantum and classical physics to simulate chemical reactions inside proteins, a method now used to design drugs, catalysts and solar materials.

Arieh Warshel
Arieh Warshel · b. 1940
Person
Arieh Warshel
Lived
b. 1940
Field
Computational chemistry
From
Israeli-American

The story

Enzymes, the catalysts of living cells, can speed up chemical reactions by astonishing amounts, yet for most of the twentieth century no one could explain exactly how. The reactions happen in a fraction of a second and involve electrons that cannot be watched directly. Arieh Warshel, born in 1940 on Kibbutz Sde Nahum to Jewish parents from Poland who had lost much of their family in the Holocaust, decided as a chemistry student at the Technion that he would one day solve the puzzle.

The problem was computing power. Describing electrons requires quantum physics, but quantum calculations were far too heavy for a protein with thousands of atoms. Simpler classical physics, which treats atoms as balls on springs, could handle large molecules but could not describe bonds breaking and forming. At the Weizmann Institute, Warshel had already helped build general ball-and-spring programs with Michael Levitt. In 1976, working together in Cambridge, England, the two published a way to combine both: the computer applies quantum physics to the few atoms where the reaction takes place and classical physics to the rest of the enzyme and the surrounding water. They used it to model lysozyme, an antibacterial enzyme found in tears.

At the University of Southern California, Warshel went on to show that enzymes work largely by holding electrically charged and polar groups in exactly the right positions, so that the reaction avoids the energy cost of reorganising water molecules. He also developed methods for simulating photosynthesis and molecular machines.

In 2013 Warshel shared the Nobel Prize in Chemistry with Levitt and Martin Karplus. The Nobel committee said the computer had become as important to chemists as the test tube, and that these methods help scientists optimise drugs, car-exhaust catalysts and solar cells. When pharmaceutical researchers model how a medicine fits its target protein, they rely on the quantum-plus-classical approach Warshel pioneered.

Why it matters

Warshel’s multiscale models let scientists test ideas on computers before the laboratory, speeding the design of medicines, industrial catalysts and clean-energy materials.

About Arieh Warshel

Kibbutz-born chemist who co-created computer models combining quantum and classical physics to show how enzymes work, now used to design drugs, catalysts and solar materials. Nobel Prize 2013.

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Arieh Warshel
b. 1940 · Computational chemistry
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Sources

Another act of tikkun olam. This is part of tikkun olam, the Jewish idea of repairing the world, and every one of us can add to it.

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