Unveiling the Binding Mechanism of Orexin 2 Receptor Antagonists with Computational Chemistry

This dataset contains all computational data associated with the manuscript "Unveiling the Binding Mechanism of Orexin 2 Receptor Antagonists with Computational Chemistry", submitted to Physical Chemistry Chemical Physics (PCCP). The files provided here are intended to ensure full reproducibility of the results presented in the article and to facilitate further research on orexin receptor antagonism. The dataset is organized into three main directories: 1. MolecularDocking/PDB coordinate files of the OXR2–ligand complexes obtained from molecular docking calculations. Each file corresponds to one of the four antagonists studied: daridorexant, lemborexant, suvorexant, and seltorexant. 2. MD_Simulations/Final PDB coordinate files of the receptor–ligand complexes after 700 ns of explicit-membrane molecular dynamics (MD) simulations. This directory also contains two spreadsheets (RMSD_data.ods and RMSF_data.ods) with structural stability and flexibility data for all systems analyzed. 3. MFCC_DFT/Fragment coordinate files generated by the Molecular Fragmentation with Conjugate Caps (MFCC) procedure, used for interaction energy calculations. Additionally, spreadsheets summarizing the total and per-residue interaction energies computed using Density Functional Theory (DFT) at the B97D/6-311+G(d,p) level are provided. Usage:These data files are provided for research and educational purposes. They may be reused, provided appropriate citation of the original publication and dataset DOI.