We saved the positions of the atoms every 100 ps during MD. The final trajectory used for the MM-GBSA calculations consisted of 100 frames that correspond to the last 10 ns of the production trajectory. MM-GBSA scores were calculated using the MMPBSA.py program in Amber16 at a salt concentration of 0.1 nM and using the GBneck2 model . Quasi-harmonic approximation was used to approximate the solute entropy.