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

Dmitry Nerukh, George Karvounis, Robert C. Glen

Research output: Contribution to journalArticle


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.
Original languageEnglish
Pages (from-to)40-46
Number of pages7
Issue number2
Publication statusPublished - Nov 2004



  • molecular self-organization
  • statistical complexity
  • molecular dynamics
  • chaos

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