Rawmolecular dynamics data of Gl-PS

The molecular dynamics simulations were performed using Gromacs 2021 for the three receptor-ligand complexes exhibiting the lowest binding energies. Each system was simulated for 100 ns under physiological conditions (310 K, 1 atm) using the following parameters: The protein and ligands were described by the CHARMM36 and GAFF2 force fields, respectively. The complexes were solvated in a cubic water box with TIP3P water molecules and periodic boundary conditions. Electrostatic interactions were calculated using the Particle Mesh Ewald method with a 1.0 nm cutoff, which was also applied to van der Waals interactions. The systems were first energy-minimized and then equilibrated in NVT and NPT ensembles (50,000 steps each) before proceeding to the 100 ns production run (5,000,000 steps at 2 fs time step) using the Verlet integration algorithm.