Computational Research Data for: "Expedient Synthesis and Luminescence Sensing of the Inositol Pyrophosphate Cellular Messenger 5-PP-InsP5" ...
Computational Research Data underlying the manuscript: "Expedient Synthesis and Luminescence Sensing of the Inositol Pyrophosphate Cellular Messenger 5-PP-InsP5" by Megan L. Shipton, Afra Jamion, Simon Wheeler, Andrew M. Riley, Felix Plasser, Barry V. L. Potter and Stephen J. Butler. Conte...
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Loughborough University
2022
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ftdatacite:10.17028/rd.lboro.21666218.v1 2024-02-27T08:44:18+00:00 Computational Research Data for: "Expedient Synthesis and Luminescence Sensing of the Inositol Pyrophosphate Cellular Messenger 5-PP-InsP5" ... Plasser, Felix 2022 https://dx.doi.org/10.17028/rd.lboro.21666218.v1 https://repository.lboro.ac.uk/articles/dataset/Computational_Research_Data_for_Expedient_Synthesis_and_Luminescence_Sensing_of_the_Inositol_Pyrophosphate_Cellular_Messenger_5-PP-InsP5_/21666218/1 unknown Loughborough University https://hdl.handle.net/2134/25055057.v1 https://dx.doi.org/10.17028/rd.lboro.21666218 https://hdl.handle.net/2134/25055057.v1 Creative Commons Attribution Non Commercial 4.0 International https://creativecommons.org/licenses/by-nc/4.0/legalcode cc-by-nc-4.0 Chemical sciences FOS Chemical sciences dataset Dataset 2022 ftdatacite https://doi.org/10.17028/rd.lboro.21666218.v110.17028/rd.lboro.21666218 2024-02-01T16:38:19Z Computational Research Data underlying the manuscript: "Expedient Synthesis and Luminescence Sensing of the Inositol Pyrophosphate Cellular Messenger 5-PP-InsP5" by Megan L. Shipton, Afra Jamion, Simon Wheeler, Andrew M. Riley, Felix Plasser, Barry V. L. Potter and Stephen J. Butler. Content (names of folders and files are given in bold face ) Computations are present for the following complexes: EuL_H2O - [Eu.3] + with bound H 2 O molecule EuL_H2O_carbox - [Eu.3] + with bound H 2 O molecule. Binding of carboxylic acid instead of indole. Insp5_bidentate - Bidentate binding mode of 5-PP-InsP5. Insp5_monodentate - Monodentate (axial) binding mode of 5-PP-InsP5. Insp6 - Monodentate (axial) binding mode of InsP6. Each folder contains final.xyz - converged geometry qchem.[in/out] - Q-Chem input/output files for optimisation SP_T.orca-gCP/orca.[inp/out] - gCP singlepoints in orca VEX.more/MOLCAS.input - input for OpenMolcas SO-RASSI job VEX.more/molcas.log - output of OpenMolcas SO-RASSI job VEX.more/summ.txt - ... Dataset Orca DataCite Metadata Store (German National Library of Science and Technology) Riley ENVELOPE(-147.617,-147.617,-86.183,-86.183) |
institution |
Open Polar |
collection |
DataCite Metadata Store (German National Library of Science and Technology) |
op_collection_id |
ftdatacite |
language |
unknown |
topic |
Chemical sciences FOS Chemical sciences |
spellingShingle |
Chemical sciences FOS Chemical sciences Plasser, Felix Computational Research Data for: "Expedient Synthesis and Luminescence Sensing of the Inositol Pyrophosphate Cellular Messenger 5-PP-InsP5" ... |
topic_facet |
Chemical sciences FOS Chemical sciences |
description |
Computational Research Data underlying the manuscript: "Expedient Synthesis and Luminescence Sensing of the Inositol Pyrophosphate Cellular Messenger 5-PP-InsP5" by Megan L. Shipton, Afra Jamion, Simon Wheeler, Andrew M. Riley, Felix Plasser, Barry V. L. Potter and Stephen J. Butler. Content (names of folders and files are given in bold face ) Computations are present for the following complexes: EuL_H2O - [Eu.3] + with bound H 2 O molecule EuL_H2O_carbox - [Eu.3] + with bound H 2 O molecule. Binding of carboxylic acid instead of indole. Insp5_bidentate - Bidentate binding mode of 5-PP-InsP5. Insp5_monodentate - Monodentate (axial) binding mode of 5-PP-InsP5. Insp6 - Monodentate (axial) binding mode of InsP6. Each folder contains final.xyz - converged geometry qchem.[in/out] - Q-Chem input/output files for optimisation SP_T.orca-gCP/orca.[inp/out] - gCP singlepoints in orca VEX.more/MOLCAS.input - input for OpenMolcas SO-RASSI job VEX.more/molcas.log - output of OpenMolcas SO-RASSI job VEX.more/summ.txt - ... |
format |
Dataset |
author |
Plasser, Felix |
author_facet |
Plasser, Felix |
author_sort |
Plasser, Felix |
title |
Computational Research Data for: "Expedient Synthesis and Luminescence Sensing of the Inositol Pyrophosphate Cellular Messenger 5-PP-InsP5" ... |
title_short |
Computational Research Data for: "Expedient Synthesis and Luminescence Sensing of the Inositol Pyrophosphate Cellular Messenger 5-PP-InsP5" ... |
title_full |
Computational Research Data for: "Expedient Synthesis and Luminescence Sensing of the Inositol Pyrophosphate Cellular Messenger 5-PP-InsP5" ... |
title_fullStr |
Computational Research Data for: "Expedient Synthesis and Luminescence Sensing of the Inositol Pyrophosphate Cellular Messenger 5-PP-InsP5" ... |
title_full_unstemmed |
Computational Research Data for: "Expedient Synthesis and Luminescence Sensing of the Inositol Pyrophosphate Cellular Messenger 5-PP-InsP5" ... |
title_sort |
computational research data for: "expedient synthesis and luminescence sensing of the inositol pyrophosphate cellular messenger 5-pp-insp5" ... |
publisher |
Loughborough University |
publishDate |
2022 |
url |
https://dx.doi.org/10.17028/rd.lboro.21666218.v1 https://repository.lboro.ac.uk/articles/dataset/Computational_Research_Data_for_Expedient_Synthesis_and_Luminescence_Sensing_of_the_Inositol_Pyrophosphate_Cellular_Messenger_5-PP-InsP5_/21666218/1 |
long_lat |
ENVELOPE(-147.617,-147.617,-86.183,-86.183) |
geographic |
Riley |
geographic_facet |
Riley |
genre |
Orca |
genre_facet |
Orca |
op_relation |
https://hdl.handle.net/2134/25055057.v1 https://dx.doi.org/10.17028/rd.lboro.21666218 https://hdl.handle.net/2134/25055057.v1 |
op_rights |
Creative Commons Attribution Non Commercial 4.0 International https://creativecommons.org/licenses/by-nc/4.0/legalcode cc-by-nc-4.0 |
op_doi |
https://doi.org/10.17028/rd.lboro.21666218.v110.17028/rd.lboro.21666218 |
_version_ |
1792052703965216768 |