[PART 1] Design, Synthesis, and Development of dual CatL-Main Pro Inhibitors of SARS-CoV-2

MD simulations of Mpro with respective inhibitors with different mutation backgrounds. For more details please check the respective JMC publication.

1291- Mpro 7TE0_WT_nirma 13A3 OPLS41292- Mpro 8H82_E166V_nirma 13A3 OPLS4 1293- Mpro 8H7W_S144M_nirma 13A3 OPLS4 (originally 8H7W is S144A)1294- Mpro WT FP237-xtal bound to 8n/FP238 non cov 13A3 OPLS41295- Mpro WT FP237-xtal bound to 8n/FP238 covbound 13A3 OPLS41296- Mpro E166V FP237-xtal bound to 8n/FP238 non cov 13A3 OPLS41297- Mpro E166V FP237-xtal bound to 8n/FP238 covbound 13A3 OPLS41298- Mpro S144M FP237-xtal bound to 8n/FP238 non cov 13A3 OPLS41299- Mpro S144M FP237-xtal bound to 8n/FP238 covbound 13A3 OPLS41300- Mpro 7TE0_WT_nirma (NON COV) 13A3 OPLS4 (200ns/day) - 10x200ns (gpu48_cov)