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Table 4 The docking energy detail of peptides

From: In silico panning for a non-competitive peptide inhibitor

Peptide sequence

U-ele (kcal/mol)

U-vdw (kcal/mol)

U-int (kcal/mol)

Docking energy (kcal/mol)

GEKD

- 76

- 10

- 61

-149

GERD

- 56

- 10

- 50

-115

SERG

- 62

- 9

- 44

-114

DDDD

34

- 16

3

22

  1. U-ele = Electrostatic energies between target and ligand
  2. U-vdw = Van der Waals energies
  3. U-int = energy of the (flexible) ligand
  4. The docking energy was calculated for the sum of three energy, electrostatic energies, van der Waals energies and energy of the (flexible) ligand. Each energy listed in the table was rounded off to the whole number.
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BMC Bioinformatics

ISSN: 1471-2105

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