Comparison of compuational methods for simulating nuclear Overhauser effects in NMR spectroscopy Export

@article{citeulike:2919655, abstract = {Various algorithms for solving the Solomon equations describing nuclear Overhauser effects (nOes) in NMR spectroscopy have been compared. The applicability of the eigenvalue/eigenvector and the numerical integration approaches have been investigated. The eigenvalue/eigenvector approach is not a computationally efficient means of simulating nOe experiments in which a saturating radiofrequency field is applied during the time course. For experiments in which nOes develop in the absence of an RF field, this approach should only be used in simulating a full NOESY spectrum. Integration schemes have been found to be more efficient at simulating nOe experiments in which the nOe evolves in the presence of a saturating field, at simulating a partial set of initial perturbation experiments and at simulating a few rows or columns in a NOESY spectrum. Various integration schemes were applied to a two-spin system for which an analytic solution is available and to a model B-DNA oligonucleotide hexamer. The previously unused Taylor series algorithm was found to be superior to the Euler, midpoint, and fourth-order Runge-Kutta methods with regard to integration accuracy/computation time. An adaptive step size control routine for the Taylor series integration scheme was developed. Integration schemes can be speeded up in a simple fashion by introducing a distance cutoff for the dipolar interaction. Using a cutoff of 8 \r{A} the Taylor series algorithm was able to compute the NOESY spectrum more rapidly than the eigenvalue/eigenvector algorithm for large spin systems at short mixing times. At longer mixing times the eigenvalue/eigenvector approach becomes the more efficient scheme.}, address = {Division of Computing and Statistics, National Institute for Biological Standards and Control, Blanche Lane, South Mimms, Hertfordshire, EN6 3QG, United Kingdom}, author = {Forster, Mark J.}, citeulike-article-id = {2919655}, citeulike-linkout-0 = {http://dx.doi.org/10.1002/jcc.540120303}, citeulike-linkout-1 = {http://www3.interscience.wiley.com/cgi-bin/abstract/109582612/ABSTRACT}, doi = {10.1002/jcc.540120303}, journal = {Journal of Computational Chemistry}, keywords = {computation, noesy}, number = {3}, pages = {292--300}, posted-at = {2008-06-23 20:54:54}, priority = {0}, title = {Comparison of compuational methods for simulating nuclear Overhauser effects in NMR spectroscopy}, url = {http://dx.doi.org/10.1002/jcc.540120303}, volume = {12}, year = {1991} }

TY - JOUR ID - citeulike:2919655 L3 - citeulike-article-id:2919655 N2 - Various algorithms for solving the Solomon equations describing nuclear Overhauser effects (nOes) in NMR spectroscopy have been compared. The applicability of the eigenvalue/eigenvector and the numerical integration approaches have been investigated. The eigenvalue/eigenvector approach is not a computationally efficient means of simulating nOe experiments in which a saturating radiofrequency field is applied during the time course. For experiments in which nOes develop in the absence of an RF field, this approach should only be used in simulating a full NOESY spectrum. Integration schemes have been found to be more efficient at simulating nOe experiments in which the nOe evolves in the presence of a saturating field, at simulating a partial set of initial perturbation experiments and at simulating a few rows or columns in a NOESY spectrum. Various integration schemes were applied to a two-spin system for which an analytic solution is available and to a model B-DNA oligonucleotide hexamer. The previously unused Taylor series algorithm was found to be superior to the Euler, midpoint, and fourth-order Runge-Kutta methods with regard to integration accuracy/computation time. An adaptive step size control routine for the Taylor series integration scheme was developed. Integration schemes can be speeded up in a simple fashion by introducing a distance cutoff for the dipolar interaction. Using a cutoff of 8 Å the Taylor series algorithm was able to compute the NOESY spectrum more rapidly than the eigenvalue/eigenvector algorithm for large spin systems at short mixing times. At longer mixing times the eigenvalue/eigenvector approach becomes the more efficient scheme. IS - 3 JF - Journal of Computational Chemistry AD - Division of Computing and Statistics, National Institute for Biological Standards and Control, Blanche Lane, South Mimms, Hertfordshire, EN6 3QG, United Kingdom EP - 300 TI - Comparison of compuational methods for simulating nuclear Overhauser effects in NMR spectroscopy VL - 12 SP - 292 KW - computation KW - noesy AU - Forster, Mark PY - 1991/// UR - http://dx.doi.org/10.1002/jcc.540120303 ER -