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Using a calix[4]arene-benzene complex as a test system we compare thepotential of mean force for when the calix[4]arene is tethered versus free.When the complex is in vacuum our results show that the difference betweentethered and free is primarily due to the entropic contribution to thepotential of mean force resulting in a binding free energy difference of 6.5kJ/mol. By contrast, when the complex is in water our results suggest that thedifference between tethered and free is due to the enthalpic contributionresulting in a binding free energy difference of 1.6 kJ/mol. This studyelucidates the roles of entropy and enthalpy for this small molecule system andemphasizes the point that tethering the receptor has the potential todramatically impact the binding properties. These findings should be taken intoconsideration when using calixarene molecules in nanosensor design.

Computational study of small molecule binding for both tethered and free conditions