Replication Data for: Can the absolute configuration of cyclic peptides be determined with vibrational circular dichroism?https://doi.org/10.18710/FBHIJKEikås, Karolina Di RemigioKrupova, MonikaKristoffersen, ToneBeerepoot, Maarten T. P.Ruud, KennethDataverseNO2023-02-232023-09-28T21:53:34Z<p> This dataset contains output files for a conformational search (CREST 2.10), single point energies,optimized geometries, frequencies and VCD properties (Gaussian 16 Rev. B.01) for the eight molecules and their absolute configurations (AC):
<br> Cyclo(Ala-bAla-Pro-bAla): SS, SR
<br> Cyclo(Ala-Gly-Gly-Ser-Gly-Gly): SS, RS
<br> Cyclo(Val-Gly-Gly-Ser-Gly-Gly): SS, RS
<br> Cyclo(Boc-Cys-Pro-Gly-Cys-OMe): RSR, SRR, SSR, SSS
<br> Cyclo(Val-Gly-Ser-Gly-Ala-Gly): RSS, SRS, SSR, SSS
<br> Cyclo(Leu-Gly-Ser-Gly-Ala-Gly): RSS, SRS, SSR, SSS
<br> Cyclo(Boc-Cys-Pro-Leu-Cys-OMe): RSRR, RSSR, SRRR, SRSR, SSRR, SSRS, SSSR, SSSS
<br> Cyclo(Phe-D-Pro-Gly-Arg-Gly-Asp): RRSS, RSRS, RSSR, RSSS, SRSS, SSRS, SSSR, SSSS </p>
<p> The conformational search is done with CREST while the rest is done with GAUSSIAN 16.</p>
<p> And experimental IR and VCD spectra of:
<br> Cyclo(Ala-Gly-Gly-Ser-Gly-Gly): SS
<br> Cyclo(Val-Gly-Gly-Ser-Gly-Gly): SS
<br> Cyclo(Val-Gly-Ser-Gly-Ala-Gly): SSS
<br> Cyclo(Leu-Gly-Ser-Gly-Ala-Gly): SSS </p>ChemistryCyclic PeptidesVibrational Circular DichroismChiroptical SpectroscopyChiralityEnglishCan the absolute configuration of cyclic peptides be determined with vibrational circular dichroism? Submitted for review.2020-04-01Eikås, Karolina Di Remigio2023-02-202020-04-012022-08-01program source code, process-produced dataCC0 1.0