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.
(A) Optimized geometry with bond lengths in angstroms of TSQM/MM for nitrile-based inhibitors in cathepsin K as calculated with QM(B3LYP/6-311G)/MM. (B) Potential energy landscape from reactants to products as obtained with QM/MM. Energies are in kcal mol−1 and contain ZPE corrections. Values in square brackets were obtained with electronic embedding included.
