✦ LIBER ✦

Guidelines for the design of kinetic NOE experiments from computer simulation

✍ Scribed by M. P. Williamson

Publisher: John Wiley and Sons
Year: 1987
Tongue: English
Weight: 511 KB
Volume: 25
Category: Article
ISSN: 0749-1581
DOI: 10.1002/mrc.1260250417

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✦ Synopsis

A FORTRAN computer program has been written that calculates the time course of NOEs in spin systems of arbitrary complexity. The program first calculates spin-lattice and cross-relaxation rates from the molecular parameters, and then calculates all NOEs simultaneously by a numerical integration of the Solomon equations. This method is extremely fast and easy to program, and may be applied to calculation of truncated drive NOEs or transient NOEs. The program is applied to peptide and protein structures using various correlation times, in order to develop a picture of the behaviour of the NOE under various conditions. The results are used to suggest guidelines for the design of NOE experiments to ensure that the structural information is recovered in an efficient way, and that experiments are not misinterpreted. The distinction of a helix from 3,0 helix by NOEs is discussed.

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