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. Author manuscript; available in PMC: 2020 Nov 12.
Published in final edited form as: J Chem Theory Comput. 2019 Oct 9;15(11):6422–6432. doi: 10.1021/acs.jctc.9b00519

Table 3.

Computed relative hybridization free energies between miR-22 and antagomirs with PS, LNA or PS-LNA modifications.

ID Antagomir sequence Description ΔΔGhyb
(kcal/mol)
sd
(kcal/mol)

A-0 5’-dT-dG-dG-dC-dA-dG-dC-dT-3’ DNA 0 --
A-11 5’-dTSpdGSpdGSpdCSpdASpdGSpdCSpdT-3’ Sp 7 3.9 1.9
A-12 5’-dTRpdGRpdGRpdCRpdARpdGRpdCRpdT-3’ Rp 7 0.4 2.0
A-13 5’-dTSpdGRpdGSpdCRpdASpdGRpdCSpdT-3’ Sp 4 Rp 3 0.9 2.0
A-14 5’-dTRpdGSpdGRpdCSpdARpdGSpdCRpdT-3’ Sp 3 Rp 4 −0.4 1.8
A-20 5’-lnT-lnG-lnG-lnC-lnA-lnG-lnC-lnT-3’ Ln 8 −3.2 1.1
A-21 5’-lnTSplnGSplnG-lnC-lnA-lnGSplnCSplnT-3’ Ln 8, Sp 4 −3.7 1.2
A-22 5’-lnTRplnGRplnG-lnC-lnA-lnGRplnCRplnT-3’ Ln 8, Rp 4 −2.4 1.6
A-31 5’-lnTSplnGSplnGSplnCSplnASplnGSplnCSplnT-3’ Ln 8, Sp 7 −2.6 2.4
A-32 5’-lnTRplnGRplnGRplnCRplnARplnGRplnCRplnT-3’ Ln 8, Rp 7 −2.8 2.2
A-40 5’-lnT-lnG-dG-dC-dA-lnG-lnC-lnT-3’ Ln 5 −1.4 0.7
A-41 5’-lnTSplnGSpdG-dC-dA-lnGSplnCSplnT-3’ Ln 5, Sp 4 −3.2 0.9
A-42 5’-lnTRplnGRpdG-dC-dA-lnGRplnCRplnT-3’ Ln 5, Rp 4 −1.6 1.2