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.
Access this chapter
Tax calculation will be finalised at checkout
Purchases are for personal use only
Preview
Unable to display preview. Download preview PDF.
References
Solomon, I., Phys. Rev. 99, 559 (1955).
Woessner, D.E., J. Chem. Phys. 37, 647 (1962).
Tropp, J., J. Chem. Phys. 72, 6035 (1980).
Förster, M., Jones, C, and Mulloy, J. Mol. Graph. 7, 196 (1989).
Author information
Authors and Affiliations
Editor information
Editors and Affiliations
Rights and permissions
Copyright information
© 1991 Springer Science+Business Media New York
About this chapter
Cite this chapter
Forster, M.J. (1991). Fast Calculation of the Relaxation Matrix. In: Hoch, J.C., Poulsen, F.M., Redfield, C. (eds) Computational Aspects of the Study of Biological Macromolecules by Nuclear Magnetic Resonance Spectroscopy. NATO ASI Series, vol 225. Springer, Boston, MA. https://doi.org/10.1007/978-1-4757-9794-7_30
Download citation
DOI: https://doi.org/10.1007/978-1-4757-9794-7_30
Publisher Name: Springer, Boston, MA
Print ISBN: 978-1-4757-9796-1
Online ISBN: 978-1-4757-9794-7
eBook Packages: Springer Book Archive