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.
DFT-QM/MM energy profiles, as a function of the coordination bond lengths between substrate water molecules attached to Ca2+ (red) and the dangling Mn3+ (black), for the OEC of PSII in the S1 (dash) and S2 (solid) states [18]. ESP ionic charges are indicated in parenthesis (q). The energy barriers are 21.2, 16.6, 8.4 and 7.9 kcal mol−1, for water exchange from Ca2+(S1), Ca2+(S2), Mn3+(S2) and Mn3+(S1), respectively.
