Replication Data for: A Computational Protocol for VCD spectra of Cyclic Peptideshttps://doi.org/10.18710/VITGV3Eikås, Karolina Di RemigioRuud, KennethBeerepoot, Maarten T. P.DataverseNO2022-04-292023-11-01T12:49:21ZThis 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-urlChemistryCyclic PeptidesVibrational Circular DichroismConformational searchChiroptical SpectroscopyEnglishKarolina 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, doi, 10.1021/acs.jpca.2c02953, https://doi.org/10.1021/acs.jpca.2c029532018-06-01Eikås, Karolina Solheimslid2021-09-292018-06-012021-12-01program source code, process-produced dataCC0 1.0