SDSC Simulations Reveal How a Heart Drug Molecular Switch Is Turned On and Off
The study, published in the March 5 online edition of the Proceedings of the National Academy of Sciences (PNAS), describes how the supercomputing power of Gordon, Comet, and GPU clusters, all based at the San Diego Supercomputer Center at UC San Diego, were used with improved accelerated molecular dynamics (aMD) or Gaussian aMD (GaMD) to simulate the merger of a G-protein “mimetic nanobody” to a G-protein-coupled receptor (GPCR), the largest and most diverse group of membrane receptors in animals, plants, fungi, and protozoa.