Title

Exploring Topological Properties Of Nmr Graphs

Keywords

Component; Graph theory; Molecular structure; NMR; Topology

Abstract

In this paper we explore the topological properties of graphs derived from Nuclear Magnetic Resonance (NMR) restraint data. Only the distance bound data is considered, connecting nodes only if the file contains a bound for the corresponding inter-atomic distance. Since NMR provides bounds for spatially-close atom pairs, the structure of the NMR graph depends heavily on the molecule's 3D shape. Therefore, understanding NMR graph topology is relevant to 3D structure prediction. We examine NMR graphs for nine molecules, sizes ranging between 195 and 1178 nodes. Three categories of topological properties are studied: connected components, diameter, and node-degree sequence. Several interesting observations emerged when relating the diameter and maximum degree to the size of the graph. ©2007 IEEE.

Publication Date

12-1-2007

Publication Title

Proceedings of the 7th IEEE International Conference on Bioinformatics and Bioengineering, BIBE

Number of Pages

1304-1307

Document Type

Article; Proceedings Paper

Personal Identifier

scopus

DOI Link

https://doi.org/10.1109/BIBE.2007.4375736

Socpus ID

47649127427 (Scopus)

Source API URL

https://api.elsevier.com/content/abstract/scopus_id/47649127427

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