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Table 2 Different polar and nonpolar contributions to the binding free energies in MTX-IKCa and MTX-Kv1.2 complexes

From: Differential molecular information of maurotoxin peptide recognizing IKCa and Kv1.2 channels explored by computational simulation

Complex ΔE elec ΔE vdW ΔE inter ΔΔG GB ΔΔG SA ΔG*binding
MTX-IKCa -118.21 -78.65 -196.86 163.92 -10.59 -43.53
MTX-Kv1.2 -1577.51 -74.06 -1651.57 1616.66 -10.55 -45.46
  1. Binding free energies (kcal/mol) were calculated using the MM-GBSA program in Amber-8.