About the Cover Automated Event Detection and Activity Monitoring in Long Molecular Dynamics Simulations

An important problem in the analysis of long molecular dynamics trajectories is illustrated: how to identify functionally important, rare events. In a novel approach to this problem, events are directly identified from changes in residue—residue contacts, and the spatial and temporal complexity of the trajectory data is reduced in new ways. Shown in black is a Delaunay tessellation-based graph (applied to microsecond-timescale folding simulations of the villin headpiece) that is used in characterizing side-chain contacts and their alterations. See Willy Wriggers, Kate A