Replication Data for: A Computational Protocol for VCD spectra of Cyclic Peptidesdoi:10.18710/VITGV3DataverseNO2022-04-291Eikås, 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, V1Replication Data for: A Computational Protocol for VCD spectra of Cyclic Peptidesdoi:10.18710/VITGV3Eikås, Karolina Di RemigioRuud, KennethBeerepoot, Maarten T. P.UiT The Arctic University of Norway2018-06-01Tromsø, NorwayGaussian 16CRESTORCAPython262695269425nn4654kDataverseNOUiT The Arctic University of NorwayEikås, Karolina SolheimslidEikås, Karolina Solheimslid2021-09-29ChemistryCyclic PeptidesVibrational Circular DichroismConformational searchChiroptical SpectroscopyThis 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-url2018-06-012021-12-01program source code, process-produced dataKarolina 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.2c0295310.1021/acs.jpca.2c02953Karolina 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.2c0295300_ReadMe.txttext/plain01_overview-tree-files.txttext/plain02_boltzmann-all-molecules-G-H.csvtext/csv1a-cyclo-ala-bala-ala-bala.zipapplication/zip1b-cyclo-ala-bala-pro-bala.zipapplication/zip1c-cyclo-pro-bala-pro-bala.zipapplication/zip2a-cyclo-boc-cys-pro-gly-cys-ome.zipapplication/zip2b-cyclo-boc-cys-pro-lleu-cys-ome.zipapplication/zip2c-cyclo-boc-cys-pro-rleu-cys-ome.zipapplication/zip3-cyclo-phe-pro-gly-arg-gly-asp.zipapplication/zipscripts.zipapplication/zip