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.
Energetic profile of the two-step hydrolysis of 8 through 6 to 4 catalyzed by HDAC6. ΔG′comp is E(QM(TPSS-D3/def2-TZVP/COSMO(εr = 8))//QM/MM + RTlnQ + RT). The energetic profile was modeled for three different QM/MM systems: MCS1–PS1, MCS2gm–PS2, and PFIN (which are connected by dashed lines via the computed binding free energy of a water molecule on going from PS1 to MCS2gm and dissociation of the difluoroacetate anion going from PS2 to PFIN.). All values are in kcal·mol–1.
