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Part 1: Document Description
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Citation |
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Title: |
Replication Data for: A Computational Protocol for VCD spectra of Cyclic Peptides |
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Identification Number: |
doi:10.18710/VITGV3 |
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Distributor: |
DataverseNO |
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Date of Distribution: |
2022-04-29 |
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Version: |
1 |
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Bibliographic Citation: |
Eikås, Karolina Di Remigio; Ruud, Kenneth; Beerepoot, Maarten T. P., 2022, "Replication Data for: A Computational Protocol for VCD spectra of Cyclic Peptides", https://doi.org/10.18710/VITGV3, DataverseNO, V1 |
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Citation |
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Title: |
Replication Data for: A Computational Protocol for VCD spectra of Cyclic Peptides |
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Identification Number: |
doi:10.18710/VITGV3 |
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Authoring Entity: |
Eikås, Karolina Di Remigio (UiT The Arctic University of Norway) |
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Ruud, Kenneth (UiT The Arctic University of Norway) |
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Beerepoot, Maarten T. P. (UiT The Arctic University of Norway) |
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Producer: |
UiT The Arctic University of Norway |
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Date of Production: |
2018-06-01 |
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Software used in Production: |
Gaussian 16 |
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Software used in Production: |
CREST |
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Software used in Production: |
ORCA |
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Software used in Production: |
Python |
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Grant Number: |
262695 |
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Grant Number: |
269425 |
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Grant Number: |
nn4654k |
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Distributor: |
DataverseNO |
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Distributor: |
UiT The Arctic University of Norway |
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Access Authority: |
Eikås, Karolina Solheimslid |
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Depositor: |
Eikås, Karolina Solheimslid |
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Date of Deposit: |
2021-09-29 |
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Holdings Information: |
https://doi.org/10.18710/VITGV3 |
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Study Scope |
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Keywords: |
Chemistry, Cyclic Peptides, Vibrational Circular Dichroism, Conformational search, Chiroptical Spectroscopy |
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Abstract: |
This dataset contains output files for a conformational search (CREST 2.8), optimized geometries, frequencies and Vibrational Circular Dichroism (VCD) properties (Gaussian 16 Rev. B.01) for the seven molecules cyclo(Ala-bAla-Ala-bAla), Cyclo(Ala-bAla-Pro-bAla), Cyclo(Pro-bAla-Pro-bAla), Cyclo(Boc-Cys-Pro-Gly-Cys-OMe), Cyclo(Boc-Cys-Pro-L-Leu-Cys-OMe), Cyclo(Boc-Cys-Pro-R-Leu-Cys-OMe) and Cyclo(Phe-D-Pro-Gly-Arg-Gly-Asp). The conformational search is done with CREST while the rest is done with GAUSSIAN 16. For more information about the computational protocols used to generate the data, please see the journal article. For Cyclo(Boc-Cys-Pro-R-Leu-Cys-OMe) the geometry of the transition state between conformers is identified with a NEB-TS calculations using the ORCA 5.0 software, while the frequencies and energies are calculated with Gaussian 16 Rev. B.01. Some of the zip files are large and we recommend to download with URL, see "Download via URL" here: https://guides.dataverse.org/en/5.6/user/find-use-data.html#downloading-via-url |
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Date of Collection: |
2018-06-01-2021-12-01 |
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Kind of Data: |
program source code, process-produced data |
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Methodology and Processing |
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Sources Statement |
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Data Access |
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Other Study Description Materials |
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Related Publications |
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Citation |
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Title: |
Karolina Di Remigio Eikås, Maarten T. P. Beerepoot, and Kenneth Ruud, A Computational Protocol for Vibrational Circular Dichroism Spectra of Cyclic Oligopeptides, The Journal of Physical Chemistry A 2022 126 (32), 5458-5471 DOI: 10.1021/acs.jpca.2c02953 |
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Identification Number: |
10.1021/acs.jpca.2c02953 |
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Bibliographic Citation: |
Karolina Di Remigio Eikås, Maarten T. P. Beerepoot, and Kenneth Ruud, A Computational Protocol for Vibrational Circular Dichroism Spectra of Cyclic Oligopeptides, The Journal of Physical Chemistry A 2022 126 (32), 5458-5471 DOI: 10.1021/acs.jpca.2c02953 |
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Label: |
00_ReadMe.txt |
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Notes: |
text/plain |
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Label: |
01_overview-tree-files.txt |
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Notes: |
text/plain |
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Label: |
02_boltzmann-all-molecules-G-H.csv |
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Notes: |
text/csv |
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Label: |
1a-cyclo-ala-bala-ala-bala.zip |
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Text: | |
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Notes: |
application/zip |
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Label: |
1b-cyclo-ala-bala-pro-bala.zip |
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Text: | |
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Notes: |
application/zip |
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Label: |
1c-cyclo-pro-bala-pro-bala.zip |
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Text: | |
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Notes: |
application/zip |
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Label: |
2a-cyclo-boc-cys-pro-gly-cys-ome.zip |
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Text: | |
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Notes: |
application/zip |
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Label: |
2b-cyclo-boc-cys-pro-lleu-cys-ome.zip |
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Text: | |
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Notes: |
application/zip |
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Label: |
2c-cyclo-boc-cys-pro-rleu-cys-ome.zip |
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Text: | |
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Notes: |
application/zip |
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Label: |
3-cyclo-phe-pro-gly-arg-gly-asp.zip |
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Text: | |
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Notes: |
application/zip |
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Label: |
scripts.zip |
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Text: | |
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Notes: |
application/zip |