Paramagpy: software for fitting magnetic susceptibility tensors using paramagnetic effects measured in NMR spectra

Orton, Henry William; Huber, Thomas; Otting, Gottfried

doi:https://doi.org/10.5194/mr-1-1-2020

Articles | Volume 1, issue 1

https://doi.org/10.5194/mr-1-1-2020

© Author(s) 2020. This work is distributed under
the Creative Commons Attribution 4.0 License.

https://doi.org/10.5194/mr-1-1-2020

© Author(s) 2020. This work is distributed under
the Creative Commons Attribution 4.0 License.

Articles | Volume 1, issue 1

Research article

|

14 Feb 2020

Research article |

| 14 Feb 2020

Paramagpy: software for fitting magnetic susceptibility tensors using paramagnetic effects measured in NMR spectra

Henry William Orton, Thomas Huber, and Gottfried Otting

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Final revised paper (published on 14 Feb 2020)
Supplement to the final revised paper
Preprint (discussion started on 13 Nov 2019)
Supplement to the preprint

Interactive discussion

Status: closed

AC: Author comment | RC: Referee comment | SC: Short comment | EC: Editor comment

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- Supplement

RC1: 'review of manuscript describing Paramagpy', Anonymous Referee #1, 20 Nov 2019
- AC1: 'Response to reviewer 1', Henry Orton, 17 Dec 2019
SC1: 'reviewer comment', Claudio Luchinat, 02 Dec 2019
- AC2: 'Response to short comment', Henry Orton, 17 Dec 2019
RC2: 'Referee comments', Marcellus Ubbink, 10 Dec 2019
- AC3: 'Response to reviewer 2', Henry Orton, 17 Dec 2019
RC3: 'Qa correction', Marcellus Ubbink, 10 Dec 2019

Peer-review completion

AR: Author's response | RR: Referee report | ED: Editor decision

AR by Henry Orton on behalf of the Authors (29 Dec 2019) Author's response Manuscript

ED: Publish as is (20 Jan 2020) by Mikael Akke

Short summary

Nuclear magnetic resonance is a technique that allows the measurement of the nanoscale distances between the atoms of a molecule. It is often relied upon for finding the structure of a molecule and how atoms are bonded, but measurements become inaccurate for large distances and therefore for large biological molecules. This research presents a new software for calculating the distances between nuclei and unpaired electrons which offers more accurate long-range distances in biological molecules.