TIMELINE: TRAJECTORY ANALYSIS AND EVENT IDENTIFICATION IN VMD

这个子项目是利用这些资源的众多研究子项目之一

This subproject is one of many research subprojects utilizing the resources provided by a Center grant funded by NIH/NCRR. Primary support for the subproject and the subproject's principal investigator may have been provided by other sources, including other NIH sources. The Total Cost listed for the subproject likely represents the estimated amount of Center infrastructure utilized by the subproject, not direct funding provided by the NCRR grant to the subproject or subproject staff. A key part of the process of analyzing an MD trajectory is identifying important events. This traditionally requires a scientist to spend many hours reviewing animated structures, examining different regions of a large simulated system, and calculating appropriate geometric, statistical, and other properties. A more productive use of a scientist's time is to use a "whole-trajectory" view, produced by performing analysis calculations for every frame of a trajectory, and for each small component of the entire simulated structure  for example, calculating the secondary structure of every residue of a protein, and for every frame of a trajectory. The 2D plot that results allows quick identification of events that take place throughout the trajectory. With the move to petascale computation, such analysis is increasingly necessary: as system sizes, time scales, and trajectory counts grow, the time required to manually review animated structures becomes impractical, while the time required to assess a static whole-trajectory plot remains the same.