Expanding the Chemical Space of Bcl-2 Inhibitors: A Multiscale Computational Exploration of the Benzopyran (Chromene) Scaffold

The uploaded files in the repository are as follows: 1. Molecular Dynamics Parameter files (in .mdp format) that are given as an input specifying the algorithms, criteria, and steps for each step of the molecular dynamics simulations including energy minimization, equilibration, and production run 2. The config files, ligands and protein input, out files (in .pdbqt format) used for the virtual screening and molecular docking 3. Excel sheet consisting of the Binding free energy (ΔG) of the screening result. 4. Log files for the MD simulation production runs for all the simulations 5. XVG files for all the presented graphs in the manuscript.