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

1. 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 

2. Docking Results

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