*4.3. Molecular Dynamics and Molecular Mechanics–Generalized Born Surface Area (MM-GBSA) Calculations*

Schrödinger Desmond [18] package was used for molecular dynamics simulations using "OPLS4" forcefield as described in past research. The MM-GBSA technique was used to compute the binding free energy of the protein-ligand complexes studied, which integrated molecular mechanics (MM) force fields with a generalized born and surface area continuum solvation solvent model using Schrodinger Prime package [23,33–36].
