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Replication Data for: Can the absolute configuration of cyclic peptides be determined with vibrational circular dichroism?
Feb 23, 2023
Eikås, Karolina Di Remigio; Krupova, Monika; Kristoffersen, Tone; Beerepoot, Maarten T. P.; Ruud, Kenneth, 2023, "Replication Data for: Can the absolute configuration of cyclic peptides be determined with vibrational circular dichroism?", https://doi.org/10.18710/FBHIJK, DataverseNO, V1
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): Cyclo(Ala-bAla-Pro-bAla): SS, SR Cyclo(A...
00_ReadMe.txt
Feb 23, 2023 - Replication Data for: Can the absolute configuration of cyclic peptides be determined with vibrational circular dichroism?
Plain Text - 9.1 KB - MD5: 4ac7875e2196f26c27f6a08950f649bf
01_file_overview.txt
Feb 23, 2023 - Replication Data for: Can the absolute configuration of cyclic peptides be determined with vibrational circular dichroism?
Plain Text - 1.5 MB - MD5: e387b68cc64751a73ef2f0a9561350bc
1-paaa.zip
Feb 23, 2023 - Replication Data for: Can the absolute configuration of cyclic peptides be determined with vibrational circular dichroism?
ZIP Archive - 332.4 MB - MD5: ec9a382af38055bba142510082de3f9a
2-cyclo-GGSGGA.zip
Feb 23, 2023 - Replication Data for: Can the absolute configuration of cyclic peptides be determined with vibrational circular dichroism?
ZIP Archive - 1021.9 MB - MD5: 136d8c5fdfc93cc8012f54c1ab68919a
3-cyclo-GGSGGV.zip
Feb 23, 2023 - Replication Data for: Can the absolute configuration of cyclic peptides be determined with vibrational circular dichroism?
ZIP Archive - 1.1 GB - MD5: 343ec233231b10f54def408eb0f71d85
4-gly.zip
Feb 23, 2023 - Replication Data for: Can the absolute configuration of cyclic peptides be determined with vibrational circular dichroism?
ZIP Archive - 6.5 GB - MD5: 0133b289bb2b31415bdcb8c409f46fe7
5-cyclo-VGSGAG.zip
Feb 23, 2023 - Replication Data for: Can the absolute configuration of cyclic peptides be determined with vibrational circular dichroism?
ZIP Archive - 3.6 GB - MD5: 5b7fde19a8956dfb9ee374b7cf0c02da
6-cyclo-LGSGAG.zip
Feb 23, 2023 - Replication Data for: Can the absolute configuration of cyclic peptides be determined with vibrational circular dichroism?
ZIP Archive - 2.8 GB - MD5: 2649ff3e1ad6a028a0db5797b99eb97d
7-leu.zip
Feb 23, 2023 - Replication Data for: Can the absolute configuration of cyclic peptides be determined with vibrational circular dichroism?
ZIP Archive - 8.6 GB - MD5: f55d165c90ead310eac6047ee0e6a51a
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