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 comparison between the experimental pKa1 after complexation and those computed using the CGenFF parameters and charges.
| Ligand | pKaComplex | pKaCGenFF |
|---|---|---|
| BZ | 9.0 | 9.4±0.2 |
| ABZ | 6.1 | 6.1±0.5 |
| CBZ | 7.0 | 7.8±0.8 |
| FBZ* | 8.6 | 10.4±0.2 |
| TBZ* | 8.6 | 10.0±0.3 |
| MUE | 0.9 | |
| Pearson (R) | 0.9 | |
| Spearman | 0.8 |
Note a modified charging scheme was used for FBZ and TBZ (see discussion below).
