Guidelines for the design of kinetic NOE experiments from computer simulation Export

@article{citeulike:2919150, 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 alpha helix from 310 helix by NOEs is discussed.}, address = {Roche Products Ltd, P.O. Box 8, Welwyn Garden City, Hertforshire AL7 3AY, UK}, author = {Williamson, M. P.}, citeulike-article-id = {2919150}, citeulike-linkout-0 = {http://dx.doi.org/10.1002/mrc.1260250417}, citeulike-linkout-1 = {http://www3.interscience.wiley.com/cgi-bin/abstract/110459509/ABSTRACT}, doi = {10.1002/mrc.1260250417}, journal = {Magnetic Resonance in Chemistry}, keywords = {computation, noesy}, number = {4}, pages = {356--361}, posted-at = {2008-06-23 16:52:24}, priority = {0}, title = {Guidelines for the design of kinetic NOE experiments from computer simulation}, url = {http://dx.doi.org/10.1002/mrc.1260250417}, volume = {25}, year = {1987} }

TY - JOUR ID - citeulike:2919150 L3 - citeulike-article-id:2919150 N2 - 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 alpha helix from 310 helix by NOEs is discussed. IS - 4 JF - Magnetic Resonance in Chemistry AD - Roche Products Ltd, P.O. Box 8, Welwyn Garden City, Hertforshire AL7 3AY, UK EP - 361 TI - Guidelines for the design of kinetic NOE experiments from computer simulation VL - 25 SP - 356 KW - computation KW - noesy AU - Williamson, MP PY - 1987/// UR - http://dx.doi.org/10.1002/mrc.1260250417 ER -