The curves of the HS-HS (Figure (a)) and HS-CA (Figure ) interactions exhibit a similar trend, that is, the interaction strength decreases as the water content increases. The opposite trend was observed for the W-W case (Figure ). These trends can be explained by the increasing number of water molecules in the system with increasing x water . As the water concentration increases, the HS molecules and calcium ions become more solvated, which increases the contact area and consequently the interaction with water. The replacement of more interaction sites with water results in a decrease in the number of HS molecules interacting with calcium and among themselves, thereby reducing the strength of the Lennard-Jones interactions. In the W-W case, a higher water concentration results in more water molecules interacting with each other, which leads to a decrease in the corresponding potential energy. HS-W (Figure (b)) and W-CA Lennard-Jones interactions (Figure (e)) follow a similar trend, whereby the potential energy decreases first with increasing water content. After reaching an extremum at around x water = 0.4, the energies increase again. This can be explained in a similar way. The presence of more water beads in the system results in an increased interaction strength with the calcium ions and HS molecules. However, when a certain concentration is reached, the number of interaction sites becomes saturated, which leads to a weaker increase in the interaction. Keeping in mind that the per bead Lennard-Jones potential energies are taken into consideration, the number of beads in the system N beads increases with higher water concentrations, leading to an increase in the per bead potential energies. This saturation effect is also evident in the Lennard-Jones interaction energies, which were not normalized by the number of beads (please refer to Figure in the Supporting Information).