D.J. Thomas’s research while affiliated with European Molecular Biology Laboratory and other places

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Publications (1)


The graduation of secondary structure elements
  • Article

July 1994

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7 Reads

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13 Citations

Journal of Molecular Graphics

D.J. Thomas

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.

Citations (1)


... Standard motifs in protein secondary structure are traditionally described in terms of two torsional angles, φ and ψ, per residue, which define for each C α -atom the rotation of the left and right peptide plane about the N − C α and C α − C bond, respectively [187]. In the past different methods have been developed to determine secondary structure elements [106,163,57,190] and to describe their geometry in more detail [9,181,194]. A rigourous mathematical description of protein secondary structure can be obtained by applying the theory of screw motions, where the winding of the protein backbone is described in terms of local helix parameters. ...

Reference:

Signature of protein adaptation to warm deep sea environments: the case of Initiation Factor 6 studied by molecular simulation and neutron scattering.
The graduation of secondary structure elements
  • Citing Article
  • July 1994

Journal of Molecular Graphics