Chemistry Nobel honors multiscale computation

BBC : Three pioneers in the use of computers to figure out how big molecules behave are to be awarded this year’s Nobel Prize in Chemistry. The winners, who collaborate with each other, are Martin Karplus of Harvard University and the University of Strasbourg, Michael Levitt of Stanford University, and Arieh Warshel of the University of California. Starting in the 1960s, Karplus, Levitt, and Warshel took up the challenge of knitting together two computational approaches: density functional theory, which applies quantum mechanics to atoms, and classical potential theory, which applies classical methods to molecules. The trio’s so-called multiscale method has enabled them to calculate the equilibrium structures of ever-larger and more complex molecules. All three winners have dual nationality. Karplus is a citizen of Austria and the US; Levitt, of the UK and US; Warshel, of Israel and the US.