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Table 5 Binding free energy estimates via MM-GBSA after 100 ns MD simulations. All values are in Kcal/mol

From: New solid phase methodology for the synthesis of biscoumarin derivatives: experimental and in silico approaches

Frame(ns)

ΔGbinding

ΔGgas

ΔGsolv

BOND

ANGLE

DIHED

VDWAALS

EEL

EGB

ESURF

− 26.664

− 36.924

10.26

0

0

0

− 33.9

− 3.024

14.628

− 4.368

− 3.64

− 31.776

− 45.96

14.184

0

0

0

− 39.516

− 6.444

18.828

− 4.644

− 3.87

− 19.452

− 32.592

13.128

0

0

0

− 26.976

− 5.616

16.332

− 3.192

− 2.66

− 18.744

− 32.004

13.26

0

0

0

− 26.988

− 5.028

16.476

− 3.216

− 2.68

− 17.16

− 29.076

11.928

0

0

0

− 25.128

− 3.948

14.988

− 3.072

− 2.56

− 33.108

− 42.156

9.048

0

0

0

− 40.044

− 2.112

13.74

− 4.692

− 3.91

− 30.552

− 39.636

9.084

0

0

0

− 38.112

− 1.536

13.596

− 4.512

− 3.76

− 29.04

− 38.352

9.312

0

0

0

− 36.78

− 1.572

13.74

− 4.428

− 3.69

− 28.116

− 42.636

9.048

0

0

0

− 36.048

− 6.588

18.888

− 4.38

− 3.65

  1. ΔGbinding, ΔGgas, ΔGsolv  solvated binding free energy, binding free energy in a vacuum, solvation free energy, BOND, ANGLE, DIHED  bond length, bond angle, dihedral angle energies, VDWAALS, EEL  vdW interactions and electrostatics energies, EGB, ESURF   polar and nonpolar solvation energies