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The Strathprints institutional repository is a digital archive of University of Strathclyde's Open Access research outputs. Strathprints provides access to thousands of Open Access research papers by University of Strathclyde researchers, including by researchers from the Department of Computer & Information Sciences involved in mathematically structured programming, similarity and metric search, computer security, software systems, combinatronics and digital health.

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Harmonic vibrational analysis in delocalized internal coordinates

Jensen, Frank and Palmer, David S. (2011) Harmonic vibrational analysis in delocalized internal coordinates. Journal of Chemical Theory and Computation, 7 (1). pp. 223-230.

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Abstract

It is shown that a principal component analysis of a large set of internal coordinates can be used to define a nonredundant set of delocalized internal coordinates suitable for the calculation of harmonic vibrational normal modes. The selection of internal coordinates and the principal component analysis provide large degrees of freedom in extracting a nonredundant set of coordinates, and thus influence how the vibrational normal modes are described. It is shown that long-range coordinates may be especially suitable for describing low-frequency global deformation modes in proteins.