Anton Simulations Uncover Importance of Empty Space for Protein Function
Experiments can detect chemical changes on a scale as short as about a thousandth of a second. Most supercomputers can only simulate complex biomolecules for as long as a few millionths of a second. Scientists at the University of California, San Diego used the D.E. Shaw Research Anton supercomputer at PSC to understand what happens in that thousand-fold gap, between the snippets we understand from computer simulations to the longer responses we see when a protein, say, encounters a drug.