Credit: Credit: Giulia Palermo, McCammon Lab, UC San Diego
CRISPR-Cas9 conformational activation, as revealed from Gaussian accelerated Molecular Dynamics (GaMD) simulations. GaMD reveals the conformational change of the HNH domain (green) from its inactive configuration (top) to the active state (bottom). This conformational change, which occurs along milliseconds, is captured with atomic-level precision via the use of advanced simulation methods (i.e. GaMD) and state-of-the-art supercomputing resources.