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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.
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BMC Structural Biology

ISSN: 1472-6807

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