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.
The number of instances of each H+ donor and acceptor pair, which have a strong negative correlation coefficient of pKa (r < −0.5) amongst the 20 different protonation states over all 60 simulations.
| H+ donor | H+ acceptor | #instances |
|---|---|---|
| E795+ | E820 | 5 |
| E820+ | E795 | 5 |
| E820+ | E343 | 4 |
| E343+ | E820 | 2 |
| D824+ | E795 | 2 |
| E820+ | D824 | 1 |
| D942+ | E795 | 1 |
| D942+ | D824 | 1 |
The pKa is calculated from the 250 ns MD trajectories.
