Supporting Dataset for Pharmacophore-Guided Discovery and Molecular Dynamics Analysis of KinA Histidine Kinase Modulators

This repository contains the datasets generated and analyzed during a computational investigation of candidate modulators targeting the Bacillus subtilis histidine kinase KinA. The repository includes the predicted relaxed protein structure (PDB format), waldiomycin-derived pharmacophore model (JSON format), selected ligand structures (MOL2 format), docked protein–ligand complex structures (PDB format), and RMSD data files obtained from molecular dynamics simulations. These datasets are provided to support reproducibility and facilitate further investigations into histidine kinase-targeted ligand discovery.