Assigning NMR spectra of RNA, peptides and small organic molecules using molecular network visualization software
| dc.contributor.author | Marchant, Jan | |
| dc.contributor.author | Summers, Michael F. | |
| dc.contributor.author | Johnson, Bruce A. | |
| dc.date.accessioned | 2019-10-02T15:15:11Z | |
| dc.date.available | 2019-10-02T15:15:11Z | |
| dc.date.issued | 2019-07-19 | |
| dc.description.abstract | NMR assignment typically involves analysis of peaks across multiple NMR spectra. Chemical shifts of peaks are measured before being assigned to atoms using a variety of methods. These approaches quickly become complicated by overlap, ambiguity, and the complexity of correlating assignments among multiple spectra. Here we propose an alternative approach in which a network of linked peak-boxes is generated at the predicted positions of peaks across all spectra. These peak-boxes correlate known relationships and can be matched to the observed spectra. The method is illustrated with RNA, but a variety of molecular types should be readily tractable with this approach. | en_US |
| dc.description.sponsorship | This work was supported in part by grants from the National Institute of General Medical Sciences of the National Institutes of Health (U54 GM 103297 to BAJ and JM, R01 GM 123012 to BAJ, and GM 42561 to MFS). The content is solely the responsibility of the authors and does not necessarily represent the ofcial views of the National Institutes of Health. | en_US |
| dc.format.extent | 5 pages | en_US |
| dc.genre | Journal Articles | en_US |
| dc.identifier | doi:10.13016/m2o1ws-f0ts | |
| dc.identifier.citation | Journal Article Assigning NMR spectra of RNA, peptides and small organic molecules using molecular network visualization software Marchant, Jan Summers, Michael F. Johnson, Bruce A. Journal of Biomolecular NMR 2019 July 19 1573-5001 Marchant2019 NMR assignment typically involves analysis of peaks across multiple NMR spectra. Chemical shifts of peaks are measured before being assigned to atoms using a variety of methods. These approaches quickly become complicated by overlap, ambiguity, and the complexity of correlating assignments among multiple spectra. Here we propose an alternative approach in which a network of linked peak-boxes is generated at the predicted positions of peaks across all spectra. These peak-boxes correlate known relationships and can be matched to the observed spectra. The method is illustrated with RNA, but a variety of molecular types should be readily tractable with this approach. journal article 10.1007/s10858-019-00271-3 https://doi.org/10.1007/s10858-019-00271-3 | en_US |
| dc.identifier.uri | https://doi.org/10.1007/s10858-019-00271-3 | |
| dc.identifier.uri | http://hdl.handle.net/11603/14960 | |
| dc.language.iso | en_US | en_US |
| dc.publisher | Springer Netherlands | en_US |
| dc.relation.isAvailableAt | The University of Maryland, Baltimore County (UMBC) | |
| dc.relation.ispartof | UMBC Chemistry & Biochemistry Department Collection | |
| dc.relation.ispartof | UMBC Faculty Collection | |
| dc.rights | This item is likely protected under Title 17 of the U.S. Copyright Law. Unless on a Creative Commons license, for uses protected by Copyright Law, contact the copyright holder or the author. | |
| dc.rights | Attribution 4.0 International (CC BY 4.0) | * |
| dc.rights.uri | https://creativecommons.org/licenses/by/4.0/ | * |
| dc.subject | RNA | en_US |
| dc.subject | Peptides | en_US |
| dc.subject | Chemical shift assignment | en_US |
| dc.subject | Prediction | en_US |
| dc.subject | Software | en_US |
| dc.title | Assigning NMR spectra of RNA, peptides and small organic molecules using molecular network visualization software | en_US |
| dc.type | Text | en_US |