Topological Editing of Cross‐Relaxation Networks

Slobodan I Macura, Jasna Fejzo, Charles G. Hoogstraten, William M. Westler, John L. Markley

Research output: Contribution to journalArticle

19 Citations (Scopus)

Abstract

We have used the elements of graph theory to describe NMR cross‐relaxation networks in macromolecules and to analyze different experiments used for topological editing. We propose a new experiment, block decoupled NOESY (B.D. NOESY), that splits the cross‐relaxation network of a macromolecular system into two noninteracting subdomains. Splitting is achieved by arranging for the effective z‐components of the magnetization in one subdomain, as viewed from the other subdomain, to be zero. The B.D. NOESY experiment, in favorable cases, can usefully simplify the analysis of cross‐relaxation spectra by removing certain ambiguities. We demonstrate the method by separating the aromatic resonances from the rest of the cross‐relaxation network of a small globular protein: turkey ovomucoid third domain, Mr 6000. The resulting spectrum provides a clearer picture of cross‐relaxation pathways that involve only aromatic or only aliphatic spins. By comparing the B.D. NOESY spectrum with the normal NOESY spectrum, we were able to identify cross peaks that contain contributions from indirect magnetization transfer (spin diffusion) mediated by the aromatic side chains. In the terminology of graph theory, these experiments decompose topological networks of cross‐relaxation into two subgraphs, the join of which generates the original graph.

Original languageEnglish (US)
Pages (from-to)245-256
Number of pages12
JournalIsrael Journal of Chemistry
Volume32
Issue number2-3
DOIs
StatePublished - 1992

Fingerprint

Graph theory
Magnetization
Experiments
Ovomucin
Terminology
Macromolecules
Nuclear magnetic resonance
Proteins

ASJC Scopus subject areas

  • Chemistry(all)

Cite this

Macura, S. I., Fejzo, J., Hoogstraten, C. G., Westler, W. M., & Markley, J. L. (1992). Topological Editing of Cross‐Relaxation Networks. Israel Journal of Chemistry, 32(2-3), 245-256. https://doi.org/10.1002/ijch.199200031

Topological Editing of Cross‐Relaxation Networks. / Macura, Slobodan I; Fejzo, Jasna; Hoogstraten, Charles G.; Westler, William M.; Markley, John L.

In: Israel Journal of Chemistry, Vol. 32, No. 2-3, 1992, p. 245-256.

Research output: Contribution to journalArticle

Macura, SI, Fejzo, J, Hoogstraten, CG, Westler, WM & Markley, JL 1992, 'Topological Editing of Cross‐Relaxation Networks', Israel Journal of Chemistry, vol. 32, no. 2-3, pp. 245-256. https://doi.org/10.1002/ijch.199200031
Macura, Slobodan I ; Fejzo, Jasna ; Hoogstraten, Charles G. ; Westler, William M. ; Markley, John L. / Topological Editing of Cross‐Relaxation Networks. In: Israel Journal of Chemistry. 1992 ; Vol. 32, No. 2-3. pp. 245-256.
@article{91052d7337eb4c29b505a456d28610a3,
title = "Topological Editing of Cross‐Relaxation Networks",
abstract = "We have used the elements of graph theory to describe NMR cross‐relaxation networks in macromolecules and to analyze different experiments used for topological editing. We propose a new experiment, block decoupled NOESY (B.D. NOESY), that splits the cross‐relaxation network of a macromolecular system into two noninteracting subdomains. Splitting is achieved by arranging for the effective z‐components of the magnetization in one subdomain, as viewed from the other subdomain, to be zero. The B.D. NOESY experiment, in favorable cases, can usefully simplify the analysis of cross‐relaxation spectra by removing certain ambiguities. We demonstrate the method by separating the aromatic resonances from the rest of the cross‐relaxation network of a small globular protein: turkey ovomucoid third domain, Mr 6000. The resulting spectrum provides a clearer picture of cross‐relaxation pathways that involve only aromatic or only aliphatic spins. By comparing the B.D. NOESY spectrum with the normal NOESY spectrum, we were able to identify cross peaks that contain contributions from indirect magnetization transfer (spin diffusion) mediated by the aromatic side chains. In the terminology of graph theory, these experiments decompose topological networks of cross‐relaxation into two subgraphs, the join of which generates the original graph.",
author = "Macura, {Slobodan I} and Jasna Fejzo and Hoogstraten, {Charles G.} and Westler, {William M.} and Markley, {John L.}",
year = "1992",
doi = "10.1002/ijch.199200031",
language = "English (US)",
volume = "32",
pages = "245--256",
journal = "Israel Journal of Chemistry",
issn = "0021-2148",
publisher = "Wiley-VCH Verlag",
number = "2-3",

}

TY - JOUR

T1 - Topological Editing of Cross‐Relaxation Networks

AU - Macura, Slobodan I

AU - Fejzo, Jasna

AU - Hoogstraten, Charles G.

AU - Westler, William M.

AU - Markley, John L.

PY - 1992

Y1 - 1992

N2 - We have used the elements of graph theory to describe NMR cross‐relaxation networks in macromolecules and to analyze different experiments used for topological editing. We propose a new experiment, block decoupled NOESY (B.D. NOESY), that splits the cross‐relaxation network of a macromolecular system into two noninteracting subdomains. Splitting is achieved by arranging for the effective z‐components of the magnetization in one subdomain, as viewed from the other subdomain, to be zero. The B.D. NOESY experiment, in favorable cases, can usefully simplify the analysis of cross‐relaxation spectra by removing certain ambiguities. We demonstrate the method by separating the aromatic resonances from the rest of the cross‐relaxation network of a small globular protein: turkey ovomucoid third domain, Mr 6000. The resulting spectrum provides a clearer picture of cross‐relaxation pathways that involve only aromatic or only aliphatic spins. By comparing the B.D. NOESY spectrum with the normal NOESY spectrum, we were able to identify cross peaks that contain contributions from indirect magnetization transfer (spin diffusion) mediated by the aromatic side chains. In the terminology of graph theory, these experiments decompose topological networks of cross‐relaxation into two subgraphs, the join of which generates the original graph.

AB - We have used the elements of graph theory to describe NMR cross‐relaxation networks in macromolecules and to analyze different experiments used for topological editing. We propose a new experiment, block decoupled NOESY (B.D. NOESY), that splits the cross‐relaxation network of a macromolecular system into two noninteracting subdomains. Splitting is achieved by arranging for the effective z‐components of the magnetization in one subdomain, as viewed from the other subdomain, to be zero. The B.D. NOESY experiment, in favorable cases, can usefully simplify the analysis of cross‐relaxation spectra by removing certain ambiguities. We demonstrate the method by separating the aromatic resonances from the rest of the cross‐relaxation network of a small globular protein: turkey ovomucoid third domain, Mr 6000. The resulting spectrum provides a clearer picture of cross‐relaxation pathways that involve only aromatic or only aliphatic spins. By comparing the B.D. NOESY spectrum with the normal NOESY spectrum, we were able to identify cross peaks that contain contributions from indirect magnetization transfer (spin diffusion) mediated by the aromatic side chains. In the terminology of graph theory, these experiments decompose topological networks of cross‐relaxation into two subgraphs, the join of which generates the original graph.

UR - http://www.scopus.com/inward/record.url?scp=85005665533&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=85005665533&partnerID=8YFLogxK

U2 - 10.1002/ijch.199200031

DO - 10.1002/ijch.199200031

M3 - Article

VL - 32

SP - 245

EP - 256

JO - Israel Journal of Chemistry

JF - Israel Journal of Chemistry

SN - 0021-2148

IS - 2-3

ER -