Automated NMR resonance assignments and structure determination using a minimal set of 4D spectra

Thomas Evangelidis; Santrupti Nerli; Jiří Nováček; Andrew E. Brereton; P. Andrew Karplus; Rochelle R. Dotas; Vincenzo Venditti; Nikolaos G. Sgourakis; Konstantinos Tripsianes

doi:10.1038/s41467-017-02592-z

Nature Communications (Jan 2018)

Automated NMR resonance assignments and structure determination using a minimal set of 4D spectra

Thomas Evangelidis,
Santrupti Nerli,
Jiří Nováček,
Andrew E. Brereton,
P. Andrew Karplus,
Rochelle R. Dotas,
Vincenzo Venditti,
Nikolaos G. Sgourakis,
Konstantinos Tripsianes

Affiliations

Thomas Evangelidis: CEITEC—Central European Institute of Technology, Masaryk University
Santrupti Nerli: Department of Chemistry and Biochemistry, University of California Santa Cruz
Jiří Nováček: CEITEC—Central European Institute of Technology, Masaryk University
Andrew E. Brereton: Department of Biochemistry and Biophysics, 2011 Ag & Life Sciences Bldg, Oregon State University
P. Andrew Karplus: Department of Biochemistry and Biophysics, 2011 Ag & Life Sciences Bldg, Oregon State University
Rochelle R. Dotas: Department of Chemistry, Iowa State University
Vincenzo Venditti: Department of Chemistry, Iowa State University
Nikolaos G. Sgourakis: Department of Computer Science, University of California Santa Cruz
Konstantinos Tripsianes: CEITEC—Central European Institute of Technology, Masaryk University

DOI: https://doi.org/10.1038/s41467-017-02592-z
Journal volume & issue: Vol. 9, no. 1
pp. 1 – 13

Abstract

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Further automation of NMR structure determination is needed to increase the throughput and accessibility of this method. Here the authors present 4D-CHAINS/autoNOE-Rosetta, a complete pipeline that allows rapid and fully automated structure determination from two highly complementary NMR datasets.

Published in Nature Communications

ISSN: 2041-1723 (Online)
Publisher: Nature Portfolio
Country of publisher: United Kingdom
LCC subjects: Science
Website: https://www.nature.com/ncomms/

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