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

• Main Authors: Eikås, Karolina Di Remigio, Ruud, Kenneth, Beerepoot, Maarten T. P.
• Format: Dataset
• Language: unknown
• Published: 2022
• Subjects: Vibrational Circular Dichroism; Chiroptical Spectroscopy; Conformational search; Chemistry; Cyclic Peptides; Bala; Orca
• Online Access: https://search.dataone.org/view/sha256:02553260786a137d79e29e0b4818117cf0bb9afc75e821b3fa7887ff8666433f

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