All molecular mechanics force field parameters -except for the new terms -were derived from the General AMBER Force Field (GAFF) 2.2.20 suite, as released with the Amber22 software package. Atomic partial charges were obtained by the restricted electrostatic potential (RESP) method fit. The corresponding electrostatic potential was obtained from the DFT optimized structures using a Hartree-Fock calculation on a 6-31G** basis as implemented in Gaussian16. Consequently, the RESP charges were generated using Antechamber. Molecular dynamics simulations were performed using the Large-scale Atomic/Molecular Massively Parallel Simulator (LAMMPS) using a time step of 1.0 fs.