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.
Vina docking and MM/PBSA results calculated on last 4 ns.
| Compound | Vina score (kcal/mol) |
MMa/GBSAb in kcal/mol (SDd) | MMa/PBSAc in kcal/mol (SDd) |
|---|---|---|---|
| 1 | −10.7 | −31.5 (1.6) | −0.7 (2.3) |
| 8g | −10.3 | −38.6 (2.2) | −3.0 (2.9) |
| 21b | −10.1 | −40.6 (2.2) | −3.1 (2.8) |
MM : molecular mechanics ;
GB: Generalized Born Surface Area;
PBSA: Poisson Boltzmann Surface Area;
SD: standard deviation.
