Table 9 The MMGBSA solvation model for (a) Reference and (b) F9_Complex in kcal mol-1.

From: Computer aided study on cyclic tetrapeptide based ligands as potential inhibitors of Proplasmepsin IV

 

Complex

ΔGgas

ΔGsolv

ΔGbind (kcal/mol)

MMGBSA

Reference

− 119.48 ± 3.19

97.57 ± 2.89

− 21.91 ± 1.16

F9_Complex

− 177.69 ± 6.13

163.84 ± 5.54

− 13.85 ± 0.72

  1. The data are presented as the average ± S.D.
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