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. Author manuscript; available in PMC: 2017 Mar 27.
Published in final edited form as: J Chem Inf Model. 2016 Dec 7;56(12):2378–2387. doi: 10.1021/acs.jcim.6b00095

Table 2. Top 10 Peptide Sequences with the Highest Binding Affinities for the nAChR α3β2-Isoform As Identified by GAMPMS.

peptide sequencea ΔGbindb ΔΔGc
WCCSRPGCYWTSHKWC −23.45 −11.07
GCCSYPFCSWTNSKWC −23.38 −11.00
FCCSYPGCYWTNNKWC −23.12 −10.74
WCCSYPGCSWSNSRWC −22.71 −10.33
WCCSHPGCYWSSHNWC −22.70 −10.32
FCCSYPVCYWSNSKWC −22.65 −10.27
FCCTYPGCYWTSRTAC −22.64 −10.26
FCCSHPGCYWSSHKWC −22.52 −10.14
WCCSYPACYWQSSTAC −22.39 −10.01
WCCSRPGCHWSSSTWC −22.26 −9.88
GCCSNPVCHLEHSNLC (MII) −12.38 –

aResidues conserved from the native sequence are set in bold type.

bEstimated from the AutoDock scoring function, in kcal/mol.

c

Free energy of binding relative to MII, in kcal/mol.