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Guidelines for the design of kinetic NOE experiments from computer simulation
Author(s) -
Williamson M. P.
Publication year - 1987
Publication title -
magnetic resonance in chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.483
H-Index - 72
eISSN - 1097-458X
pISSN - 0749-1581
DOI - 10.1002/mrc.1260250417
Subject(s) - fortran , chemistry , computer program , helix (gastropod) , relaxation (psychology) , statistical physics , kinetic energy , lattice (music) , molecular dynamics , transient (computer programming) , computational chemistry , computer science , physics , quantum mechanics , psychology , ecology , social psychology , snail , acoustics , operating system , biology
Abstract 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 simulataneously by a numerical integratio 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 α helix from 3 10 helix by NOEs is discussed.