TimeScapes is an analysis package that can be used to efficiently detect and characterize significant conformational changes in simulated biomolecular systems. The program makes use of a particular type of “coarse-grained” model to reduce the level of detail in the spatial representations of long MD trajectories. TimeScapes decomposes structural changes into a set of key side-chain motions, providing greater sensitivity to a wide range of significant conformational changes than is typically obtained from traditional RMSD-based metrics.
TimeScapes was developed by D. E. Shaw Research and is available at timescapes.biomachina.org.
Inquires about TimeScapes should be directed to Willy Wriggers at email@example.com.