All MD simulations were performed using the GROMACS-2022.2 simulation package. The equations of motion were integrated using the leap-frog algorithm with a time step of 2 fs. The parallel linear constraint solver (P-LINCS) algorithm was used for constraining the hydrogen atoms. The neighbor list cut-off for non-bonded interactions was set to 1.2 nm, as was the Lennard-Jones cut-off; the force was configured to switch off between 1.0 nm to 1.2 nm. The real-space Coulomb cut-off was set to 1.2 nm, and the Particle-Mesh Ewald (PME) method was used for computing the long-range electrostatic interactions using cubic interpolation and a maximum spacing of 0.12 nm for the Fast Fourier transform grid.