2007/03/19 by Scott Menor, Menor, Scott, Maria Kilfoil +3
Biochemistry, Genetics and Molecular Biology · Chemistry · Materials Science · Physics and Astronomy · #FOS: Physical sciences #Material Dynamics and Properties #Molecular spectroscopy and chirality #Protein Structure and Dynamics #Soft Condensed Matter (cond-mat.soft) #cond-mat.soft
paper · pdf · doi:10.48550/arxiv.cond-mat/0703462
openalex publication_date 2007/03/19 · arxiv created 2007/03/26 · arxiv updated 2009/12/01 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28
Often, experiments, observations or simulations generate large numbers of snapshots of the configurations of complex many-particle systems. It is important to find methods of extracting useful information from these ensembles of snapshots in order to document the motion as the system evolves. The most interesting information is contained in the correlated motions of individual constituents rather than in their absolute motion. We present a statistical method to identify hierarchies of correlated motions from a series of two or more snapshot configurations. This method is demonstrated in a number of systems, including freely-jointed polymer chains, hard plastic spheres, water, and proteins. These concepts are implemented as TIMME, the Tool for Identifying Mobility in Macromolecular Ensembles.