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.
Examples of the four different starting conformations for the MD simulations. The heme is displayed in space-fill and is oriented in the same way in all figures. The ligand is displayed in ball-and-stick, with carbon atoms and the residues of the protein in sticks. (A) N_1 pose of compound TH6. (B) N_2 pose of compound TH1. (C) Pose S_1 of compound TH6. (D) Pose S_2 of compound TH7.
