Published March 19, 2024
| Version v1
Dataset
Open
[PART 3] Design, Synthesis, and Development of dual CatL-Main Pro Inhibitors of SARS-CoV-2
Authors/Creators
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1.
German Center for Infection Research
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2.
University of Eastern Finland
Description
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 OPLS4
1292- 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 OPLS4
1295- Mpro WT FP237-xtal bound to 8n/FP238 covbound 13A3 OPLS4
1296- Mpro E166V FP237-xtal bound to 8n/FP238 non cov 13A3 OPLS4
1297- Mpro E166V FP237-xtal bound to 8n/FP238 covbound 13A3 OPLS4
1298- Mpro S144M FP237-xtal bound to 8n/FP238 non cov 13A3 OPLS4
1299- Mpro S144M FP237-xtal bound to 8n/FP238 covbound 13A3 OPLS4
1300- Mpro 7TE0_WT_nirma (NON COV) 13A3 OPLS4 (200ns/day) - 10x200ns (gpu48_cov)
Files
relevantStructures.zip
Files
(44.7 GB)
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