TRAPP simulation results for Sars-CoV2 3C-like main protease
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TRAPP simulation results for Sars-CoV2 3C-like main protease: include simulation of the binding pocket druggability, physical-chemical properties, and the binding site composition Protease_clean.ipynb - Jupyter Notebook containing analysis of the generated data allTables.zip - results of TRAPP simulations of the binding site flexibility using LRIP and tConcoord methods Every10-ligand_6LU7_R3.5.zip - results of TRAPP pocket analysis on the MD frames PDB-Giulia.zip - TRAPP pocket analysis of 40 PDB complexes of main protease TRAPP_properties_PDB.xlsx - binding pocket properties for 40 PDB complexes of main protease summarized in a table DrugPDB_3structures.xlsx - binding pocket properties for 3 PDB structures
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Zenodo创建时间：
2020-11-16
