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Adapting Visual‐Analytical Tools for the Exploration of Structural and Dynamical Features of Polymer Conformations
Author(s) -
Thakur Sidharth,
Pasquinelli Melissa A.
Publication year - 2011
Publication title -
macromolecular theory and simulations
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.37
H-Index - 56
eISSN - 1521-3919
pISSN - 1022-1344
DOI - 10.1002/mats.201000086
Subject(s) - biological system , computer science , molecular dynamics , identification (biology) , statistical physics , carbon nanotube , function (biology) , polymer , macromolecule , nanotechnology , materials science , computational chemistry , chemistry , physics , biochemistry , botany , evolutionary biology , composite material , biology
Abstract Conformational analysis of macromolecular structures reveals interesting higher‐order spatial arrangements. Analyzing these features as a function of time provides insights into the dynamical behavior of these systems and the identification of relevant subdomains. We present some visual‐analytic methods that we devised to explore the spatial‐temporal properties from molecular dynamics simulation data. These methods automatically detect common features and connect them to properties of interest. These methods yield physical insights that are not easily obtainable with existing methods for particle simulation data, as illustrated for polyacetylene interacting with a carbon nanotube.