Simulation results for Sars-CoV2 3C-like main protease: TRAPP analysis of the binding site flexibility and results of the docking study

<strong>1. TRAPP simulation results for Sars-CoV2 3C-like main protease:</strong> 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 <strong>2. Docking Results</strong> TRAPP_secondSelection_VS.csv - docking of selected structures from TRAPP analysis Fred_VS.csv - docking of PDB structures using Fred Glide_VS.csv - docking of PDB structures using Glide