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.
Interaction energy (score) vs. RMSD between the predicted and crystal structures. (A) Structures from BD simulations followed by rigid body energy minimization. The sampled complexes near to crystal dimer are marked with an orange rectangular box. (B) 23 reprehensive structures of the cluster from the top 200 lowest energy predicted structures. The lowest energy predicted complex is marked with an orange arrow (RMSD = 0.49 Å from the crystal structure).
