Fast Calculation of the Relaxation Matrix

  • Mark J. Forster
Chapter
Part of the NATO ASI Series book series (NSSA, volume 225)

Abstract

The relaxation matrix for a macromolecule is a 2D array holding the set of auto and cross relaxation rates. This is used in the numerical simulation of NOEs for given candidate structures. Structure refinement routines that compare experimental and simulated NOEs require many recalculations of the matrix and algorithm efficiency should be an important consideration. Three algorithms are described and their relative efficiencies compared by computing relaxation matrices for model macromolecules. An interaction distance cutoff of 8 Angstroms greatly reduces the calculation time for large systems and introduces only a small truncation error. Further performance improvements, at the same level of accuracy, were obtained by using a 3D array/linked list data structure to avoid calculating the full set of N(N — 1)/2 distances.

Keywords

Carbohydrate Heparin Macromolecule 

Preview

Unable to display preview. Download preview PDF.

Unable to display preview. Download preview PDF.

References

  1. 1.
    Solomon, I., Phys. Rev. 99, 559 (1955).CrossRefGoogle Scholar
  2. 2.
    Woessner, D.E., J. Chem. Phys. 37, 647 (1962).CrossRefGoogle Scholar
  3. 3.
    Tropp, J., J. Chem. Phys. 72, 6035 (1980).CrossRefGoogle Scholar
  4. 4.
    Förster, M., Jones, C, and Mulloy, J. Mol. Graph. 7, 196 (1989).CrossRefGoogle Scholar

Copyright information

© Springer Science+Business Media New York 1991

Authors and Affiliations

  • Mark J. Forster
    • 1
  1. 1.National Institute for Biological Standards and ControlHertfordshireUK

Personalised recommendations