Figure 1.
Sequential combination of docking and MD simulations. (a) MD employed for rescoring or refining docking poses; (b) MD employed for conformational ensemble generation. Docking is then performed against multiple rigid receptor conformations.
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.