In Silico Screening, Alanine Mutation, and DFT Approaches for Identification of NS2B/NS3 Protease Inhibitors

Table 6

The binding energies are calculated at M06/6-31g(d) level of theory in gas phase for the ligand-amino acid complexes.

System	Binding energy (kcal/mol)
Ligand19-Gly-Asp-Phe	−69.39
7-Ile-Gly	−25.11
8-Phe-Tyr	−49.09
20-Gly	−8.63