Complexity and chirality indices for molecular informatics: differential geometry approach

A.V. Luzanov, D. Nerukh

Research output: Contribution to journalArticle

Abstract

Novel molecular complexity measures are designed based on the quantum molecular kinematics. The Hamiltonian matrix constructed in a quasi-topological approximation describes the temporal evolution of the modelled electronic system and determined the time derivatives for the dynamic quantities. This allows to define the average quantum kinematic characteristics closely related to the curvatures of the electron paths, particularly, the torsion reflecting the chirality of the dynamic system. A special attention has been given to the computational scheme for this chirality measure. The calculations on realistic molecular systems demonstrate reasonable behaviour of the proposed molecular complexity indices.
Original languageEnglish
Pages (from-to)55-64
Number of pages10
JournalFunctional Materials
Volume12
Issue number1
Publication statusPublished - 2005

Keywords

  • chirality
  • molecular kinematics
  • Hamiltonian matrix

Fingerprint Dive into the research topics of 'Complexity and chirality indices for molecular informatics: differential geometry approach'. Together they form a unique fingerprint.

Cite this