The graduation of secondary structure elements

J Mol Graph. 1994 Jun;12(2):146-52. doi: 10.1016/0263-7855(94)80079-0.

Abstract

A method of graduating (i.e., least-squares fitting) a smooth polynomial curve through long elements of protein secondary structure is described. It uses the Chebyshev polynomials of a discrete (integer) variable with several restraints to prevent artifactual curvatures. A new recursion formula is given which allows the evaluation of the polynomials on rational-number points as well as on the integer points. High-order splines suitable for interpolation between integer points are also discussed. The new method finds applications in graphics and in structural analysis.

MeSH terms

  • Computer Graphics
  • Computer Simulation*
  • Flavodoxin / chemistry
  • Mathematical Computing
  • Models, Molecular*
  • Protein Structure, Secondary*

Substances

  • Flavodoxin