Dataset of Molecular Dynamics Simulation and MM/GBSA Calculation of Compound 96

The complete dataset of all three replicates of the Molecular Dynamics Simulation and MM/GBSA Estimation of Compound 96. Supplemental Material to the research "Integrating Structure-Based Genetic Algorithms and Deep Reinforcement Learning for the De Novo Discovery of Novel BACE1 Inhibitors". This compressed folder includes: + Raw and processed Molecular Dynamics trajectory files of each replicate in corresponding folders (e.g. md_rep1.xtc (raw MD trajectory); centered.xtc (centered file); md_processed (processed XTC file)) + All supporting files of each MD runs (TPR files, MDP files, GRO files, CPT files, TOP files, ITP files) + XVG files and PNG images of each replicate's Protein backbone RMSD and Ligand RMSD + MMGBSA.IN file specifying input of MMGBSA calculations + MMGBSA calculation results (COMPACT_MMXSA_RESULTS.mmxsa; FINAL_DECOMP_MMPBSA.dat; FINAL_RESULTS_MMPBSA.dat) and log files + MMGBSA summary files (CLEAN_FINAL_DECOMP_MMPBSA.csv) + VMD's hydrogen bonds occupancies processed files and images: hbonds.dat, hbonds-details.dat, and 96_rep*_dyad.png provide information on ligand's hydrogen bond interactions with the catalytic dyad, and hbonds_protein.dat, hbonds-details_protein.dat, and 96_protein_rep*.png provide information on ligand's hydrogen bond interactions with any residuals