Computational data for: Allosteric Inhibition of EGFR Triple-Mutant (L858R/T790M/C797S) to Overcome Tyrosine Kinase Inhibitor Resistance in Non-Small Cell Lung Cancer

This dataset contains input files and key output files supporting the computational analyses reported in the manuscript. It includes: (1) GROMACS molecular dynamics input files (MDP, topology, ITP, and index files) for all eight simulated systems; (2) MM/PBSA binding free energy result files (FINAL_RESULTS_MMPBSA.dat, FINAL_DECOMP_MMPBSA.dat, mmpbsa.in) for all four fourth-generation EGFR inhibitors (BDTX-1535, BI-4020, JND-3229, TQB-3804); and (3) ORCA 6.0.1 quantum chemical input and output files for neutral, anion, and cation states of all four ligands (BP86/def2-SVP/def2-J). Note: Production MD trajectories are available from the corresponding author upon reasonable request due to file size constraints.