Quantifying the complexity of chaos in multibasin multidimensional dynamics of molecular systems

Nerukh, Dmitry, Karvounis, George and Glen, Robert C. (2004). Quantifying the complexity of chaos in multibasin multidimensional dynamics of molecular systems. Complexity, 10 (2), pp. 40-46.

Abstract

The simulated classical dynamics of a small molecule exhibiting self-organizing behavior via a fast transition between two states is analyzed by calculation of the statistical complexity of the system. It is shown that the complexity of molecular descriptors such as atom coordinates and dihedral angles have different values before and after the transition. This provides a new tool to identify metastable states during molecular self-organization. The highly concerted collective motion of the molecule is revealed. Low-dimensional subspaces dynamics is found sensitive to the processes in the whole, high-dimensional phase space of the system.

Publication DOI: https://doi.org/10.1002/cplx.20055
Divisions: Engineering & Applied Sciences > Systems analytics research institute (SARI)
Engineering & Applied Sciences > Mathematics
Additional Information: Copyright 2008 Elsevier B.V., All rights reserved.
Uncontrolled Keywords: molecular self-organization,statistical complexity,molecular dynamics,chaos
Full Text Link: http://onlineli ... .20055/abstract
Related URLs: http://www.scop ... tnerID=8YFLogxK (Scopus URL)
Published Date: 2004-11
Authors: Nerukh, Dmitry ( 0000-0001-9005-9919)
Karvounis, George
Glen, Robert C.

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