Official websites use .gov
A
.gov website belongs to an official
government organization in the United States.
Secure .gov websites use HTTPS
A lock (
) or https:// means you've safely
connected to the .gov website. Share sensitive
information only on official, secure websites.
Protein–ligand interaction energies (in kcal/mol) before and after minimization with AMMOS2 for the best docking pose with a different number of water molecules in the binding pocket for trypsin (A), cAMP-dependent protein kinase (B) and neuraminidase (C). C0 notes the energy of the docked complex before minimization, C1 to C5 correspond to the five cases of protein flexibility. The PDB ID of the proteins are given.
