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. 2022 Jul 11;205:105381. doi: 10.1016/j.antiviral.2022.105381

Table 3.

Summary of MD simulation studies of 3CLpro JMX-inhibitors. Total number of atoms and number of water atoms are reported per 3CLpro monomer.

Compound ID Inhibition Type Simulation Time Total Number of Atoms Number of Water Atoms
JMX0286 Non-competitive 100 ns 36181 10516
JMX0301 Non-competitive 100 ns 36171 10510
JMX0941 Non-competitive 100 ns 36175 10517