Supporting Data for ADMET Screening, Molecular Docking, and Molecular Dynamics Simulations

This repository contains the supporting data associated with the manuscript entitled "in Silico Investigation of Rosmarinic Acid Derivatives as Potential Antibacterial Agents Against Urinary Tract Infections". The deposited data support the computational workflow involving ADMET screening, molecular docking, and molecular dynamics (MD) simulations of CsgD protein–ligand complexes. The repository contains: ADMET screening results for the initially screened eleven ligands obtained using SwissADME. GROMACS input files, molecular structures, and topology files required to reproduce the molecular dynamics simulations. The protein topology was generated using the CHARMM36-jul2022 force field, while ligand topology parameters were obtained using SwissParam. The simulations were performed using the GROMACS molecular dynamics package with the TIP3P water model. These data are provided to improve transparency and facilitate reproducibility of the computational analyses reported in the associated manuscript.