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. Author manuscript; available in PMC: 2023 Jun 14.
Published in final edited form as: J Chem Inf Model. 2022 Feb 2;62(3):618–626. doi: 10.1021/acs.jcim.1c01223

Figure 1.

Figure 1.

The Mpro dimer structure is shown in surface topology, with sites mapped via MixMD (Z=30) using neutral probes (ACN-orange, IPA-blue, PYR-purple, IMI-black, MAC-yellow, and EOH-warmpink). The active site and allosteric sites probed in this work are outlined in red.