The particularly strong as well as reversible interaction in multivalent systems arises increasing interest, especially as it is progressively used in the fields of supramolecular and medicinal chemistry. To understand and quantify the unique enhancement of the binding constant K in multivalent systems, different cooperativity effects have to be considered individually. Besides, various possible unbound, bound and partly bound states occur during the association process of a multivalent guest to a multivalent host. The number of these states influences the value of the over-all binding constant K of the multivalent system by statistical factors. Hence, these statistical factors have to be quantified prior to any experimental analysis of the association process. Subsequently, a double mutant cycle analysis may be used to quantify all cooperativity effects in the multivalent system. To gain further insights DFT and molecular-dynamics calculations are applied. Both methods allowed us to comprehend the reaction and the processes occurring upon multivalent binding in solution on a molecular level.

Cooperativity effects in multivalent systems: Case study

2019 Fall National Meeting

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