Replication Data for: A Computational Protocol for VCD spectra of Cyclic Peptides

Version 1.1
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
Learn about Data Citation Standards.
    The dataset is too large to download. Please select the files you need from the files table.
Contact Owner Share
Dataset Metrics
62 Downloads
Description
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 (2021-09-29)
Subject Chemistry
Keyword Cyclic Peptides, Vibrational Circular Dichroism, Conformational search, Chiroptical Spectroscopy
Related Publication 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.2c02953doi: 10.1021/acs.jpca.2c02953
License/Data Use Agreement

CC0 1.0

Filter by
1 to 10 of 11 Files
00_ReadMe.txt
Plain Text - 8.9 KB
Published Apr 29, 2022
11 Downloads
MD5: 26a1115152121d27047498b050bd92d8
Preview "00_ReadMe.txt"
01_overview-tree-files.txt
Plain Text - 1.1 MB
Published Apr 29, 2022
11 Downloads
MD5: 8a2e879af4e6ffbdb091b850057a162c
Preview "01_overview-tree-files.txt"
02_boltzmann-all-molecules-G-H.csv
Comma Separated Values - 7.0 KB
Published Apr 29, 2022
12 Downloads
MD5: 74750e359d2785155756ac246f4c882c
Preview "02_boltzmann-all-molecules-G-H.csv"
1a-cyclo-ala-bala-ala-bala.zip
ZIP Archive - 345.2 MB
Published Apr 29, 2022
4 Downloads
MD5: d19596898bde96678ead05623a85f4f0
Preview "1a-cyclo-ala-bala-ala-bala.zip"
1b-cyclo-ala-bala-pro-bala.zip
ZIP Archive - 102.5 MB
Published Apr 29, 2022
3 Downloads
MD5: 597dabacc0894c30f12cc5d316573b35
Preview "1b-cyclo-ala-bala-pro-bala.zip"
1c-cyclo-pro-bala-pro-bala.zip
ZIP Archive - 116.2 MB
Published Apr 29, 2022
3 Downloads
MD5: fdd042425dc7e3a203453c06b7fa1c86
Preview "1c-cyclo-pro-bala-pro-bala.zip"
2a-cyclo-boc-cys-pro-gly-cys-ome.zip
ZIP Archive - 23.1 GB
Published Apr 29, 2022
4 Downloads
MD5: 146e5a4e54eeae9452db1e0488eb7fcd
Preview "2a-cyclo-boc-cys-pro-gly-cys-ome.zip"
2b-cyclo-boc-cys-pro-lleu-cys-ome.zip
ZIP Archive - 1.1 GB
Published Apr 29, 2022
1 Download
MD5: 569c7abc56326931468572cbb68950ad
Preview "2b-cyclo-boc-cys-pro-lleu-cys-ome.zip"
2c-cyclo-boc-cys-pro-rleu-cys-ome.zip
ZIP Archive - 4.2 GB
Published Apr 29, 2022
2 Downloads
MD5: ff6b2754fd366ab9f9ce86c90bfa0c4a
Preview "2c-cyclo-boc-cys-pro-rleu-cys-ome.zip"
3-cyclo-phe-pro-gly-arg-gly-asp.zip
ZIP Archive - 2.4 GB
Published Apr 29, 2022
3 Downloads
MD5: 0b67b89163e1b070592af983bfaceac7
Preview "3-cyclo-phe-pro-gly-arg-gly-asp.zip"
Edit File

This file has already been deleted (or replaced) in the current version. It may not be edited.

Restrict Access

Restricting limits access to published files. People who want to use the restricted files can request access by default. If you disable request access, you must add information about access to the Terms of Access field.

Learn about restricting files and dataset access in the User Guide.

Enable access request
You must enable request access or add terms of access to restrict file access.
Save Changes
Edit Embargo

The selected file or files have already been published. Contact an administrator to change the embargo date or reason of the file or files.
Edit Retention Period

The selected file or files have already been published. Contact an administrator to change the retention period date or reason of the file or files.
Delete Files

The file will be deleted after you click on the Delete button.

Files will not be removed from previously published versions of the dataset.

Select File(s)

Please select one or more files.

Share Dataset

Share this dataset on your favorite social media networks.

Continue
Dataset Citations

Citations for this dataset are retrieved from Crossref via DataCite using Make Data Count standards. For more information about dataset metrics, please refer to the User Guide.

Sorry, no citations were found.
Inaccessible Files Selected

The selected file(s) may not be downloaded because you have not been granted access or the file(s) have a retention period that has expired or the files can only be transferred via Globus.

You may request access to any restricted file(s) by clicking the Request Access button.

Ineligible Files Selected

The selected file(s) may not be transferred because you have not been granted access or the file(s) have a retention period that has expired or the files are not Globus accessible.

You may request access to any restricted file(s) by clicking the Request Access button.

Download Options

The files selected are too large to download as a ZIP.

You can select individual files that are below the 4.7 GB download limit from the files table, or use the Data Access API for programmatic access to the files.

Select File(s)

Please select a file or files to be downloaded.

Inaccessible Files Selected

The selected file(s) may not be downloaded because you have not been granted access or the file(s) have a retention period that has expired.

Click Continue to download the files you have access to download.

Ineligible Files Selected

Some file(s) cannot be transferred. (They are restricted, embargoed, with an expired retention period, or not Globus accessible.)

Click Continue to transfer the elligible files.

Delete Dataset

Are you sure you want to delete this dataset and all of its files? You cannot undelete this dataset.

Delete Draft Version

Are you sure you want to delete this draft version? Files will be reverted to the most recently published version. You cannot undelete this draft.

Unpublished Dataset Preview URL

Preview URL can only be used with unpublished versions of datasets.

Unpublished Dataset Preview URL

Are you sure you want to disable the Preview URL? If you have shared the Preview URL with others they will no longer be able to use it to access your unpublished dataset.

Delete Files

The file(s) will be deleted after you click on the Delete button.

Files will not be removed from previously published versions of the dataset.

Compute

This dataset contains restricted files you may not compute on because you have not been granted access.

Deaccession Dataset

Are you sure you want to deaccession? This is permanent and the selected version(s) will no longer be viewable by the public.

Deaccession Dataset

Are you sure you want to deaccession this dataset? This is permanent an it will no longer be viewable by the public.

Version Differences Details

Please select two versions to view the differences.

Version Differences Details
 
Version:
Last Updated:
Version:
Last Updated:
Select File(s)

Please select a file or files for access request.

Select File(s)

Embargoed files cannot be accessed. Please select an unembargoed file or files for your access request.

Edit Tags

Select existing file tags or create new tags to describe your files. Each file can have more than one tag.

Request Access

  You need to Log In to request access.

Dataset Terms

Please confirm and/or complete the information needed below in order to request access to files in this dataset.

This dataset is made available under the following terms. Please confirm and/or complete the information needed below in order to continue.

Our Community Norms as well as good scientific practices expect that proper credit is given via citation. Please use the data citation shown on the dataset page.

CC0 1.0

Preview Guestbook

Upon downloading files the guestbook asks for the following information.

Account Information

Package File Download

Use the Download URL in a Wget command or a download manager to download this package file. Download via web browser is not recommended. User Guide - Downloading a Dataverse Package via URL

https://dataverse.no/api/access/datafile/

Compute Batch
Clear Batch
Dataset Persistent Identifier Change Compute Batch
Compute Batch
Submit for Review

You will not be able to make changes to this dataset while it is in review.

Publish Dataset

Are you sure you want to republish this dataset?

Select if this is a minor or major version update.

Publish Dataset

This dataset cannot be published until UiT The Arctic University of Norway is published by its administrator.

Publish Dataset

This dataset cannot be published until UiT The Arctic University of Norway and DataverseNO are published.

Return to Author

Return this dataset to contributor for modification.

Add/Edit a Version Note
Styled Citation