LAUSR

Abstract We have already shown in our previous work (R. Paul, S. Paul, Synergistic Host-Guest Hydrophobic and Hydrogen Bonding Interactions in the Complexation between Endo-Functionalized Molecular Tube and Strongly Hydrophilic Guest Molecules in Aqueous Solution, Phys. Chem. Chem. Phys. 20 (2018) 16540–16550.) the main factors responsible in the complexation between an endo-functionalized molecular tube and different strongly hydrophilic guest molecules in water. These types of molecular tubes have gained a significant importance for encapsulating many environmentally and biologically important molecules. Here, we have examined how does this type of complexation ability depend on concentration of guest molecules? We use classical molecular dynamics together with MM-PBSA method for this purpose. We examine the effect of concentration of different guest molecules on the host-guest complexation ability by determining different types of hydrogen bond properties, preferential interaction parameter, water-inserted guest interaction energy parameter, host-guest binding free energy and potential of mean force. From the calculated free energy values obtained from MM-PBSA and PMF calculation, it is revealed that as the concentration of guest decreases the free energy becomes less favorable.