. 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 3. Free Energies of Binding for KTM, MII, PnIA, and TxIA with the α₃β₂-nAChR Obtained from Molecular Dynamics Free Energy Perturbation Simulations^a.

peptide	sequence	ΔGbound	ΔGsolv	ΔGbind	ΔΔG
KTM	WCCSYPGCYWSSSKWC	−216.78 (1.02)	−171.20 (1.13)	−45.59 (1.07)	−25.17
TxIA	GCCSRPPCIANNPDLC	−201.33 (1.02)	−169.13 (1.09)	−32.20 (1.05)	−11.77
PnIA	GCCSLPPCAANNPDYC	−199.57 (1.28)	−168.04 (1.10)	−31.53 (1.51)	−11.11
MII	GCCSNPVCHLEHSNLC	−191.30 (1.12)	−170.89 (0.80)	−20.42 (0.97)	–

^aΔG values are given in kcal/mol; errors are shown in parentheses.

Table 3. Free Energies of Binding for KTM, MII, PnIA, and TxIA with the α3β2-nAChR Obtained from Molecular Dynamics Free Energy Perturbation Simulationsa.