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.
Free energy profile obtained by a quantum mechanics–molecular mechanical (QM-MM) umbrella sampling simulation. Free energy (kcal/mol) is plotted versus the reaction coordinate (Å). Illustrative models of the reaction mechanism steps are also depicted. Modified from Zeida et al. (2012)
