Simulation Protocol
All the systems were simulated using the CHARMM-36M [71] forcefield, which is an improved forcefield for MD simulations for intrinsically distorted proteins and accurately define carbohydrates [71]. Each of the systems were solvated using the TIP3 water model in a rectangular box of dimensions 115 Å ⨯75 Å ⨯50 Å, and neutralized by adding Na+ and Cl- ions using the Monte carlo [72] ion placing method. Each system was later energy minimized using the steepest descent algorithm for 10000 steps, with bonds having H constrained using the LINCS algorithm [73]. This was followed by a 1 ns equilibration step using Nose-Hoover [74] temperature coupling with the temperature kept at 303.15 K and pressure at 1 atm. Later each system was subjected to isobaric-isothermal ( NPT) ensemble MD production stimulation for 1 microsecond length under periodic boundary conditions having isotropic Parrinello -Rahman pressure coupling [75], with pressure kept at 1 atm. The leapfrog algorithm was used for integrating the Newtonian equations of motions. Coulombic interactions were calculated using the particle-mesh Ewald [76] method having a 1.2 Å cutoff. Lennard-Jones or van der Waals interactions were calculated using 1.2 Å cutoff. All stimulations were performed using GROMACS 2020.3 [77, 78].