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. (https://doi.org/10.1021/ct100463a)

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.

ORCID iDs

Palmer, David S. ORCID: https://orcid.org/0000-0003-4356-9144

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• Item metadata

  Item type:	Article
  ID code:	39165
  Dates:	Date Event 2011 Published
  Subjects:	Science > Physics
  Department:	Faculty of Science > Physics
  Depositing user:	Pure Administrator
  Date deposited:	16 Apr 2012 10:56
  Last modified:	11 Nov 2024 10:07
  URI:	https://strathprints.strath.ac.uk/id/eprint/39165