Fig. 3.
RDFs for (a) O and (b) H of the solvent water molecules around the Sγ atom of Cys145, which were obtained from the unbiased DC-DFTB-MD simulations for ligand-free SARS-CoV-2 Mpro in both the N1 and IP1 states.
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.