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When the protein host is an enzyme, the guests are called substrates. While these concepts are well established in biological systems, the applications of synthetic host-guest chemistry remains mostly in the realm of aspiration. One major exception, being zeolites where host-guest chemistry is their raison d'etre.
For instance, the reactant concentrations must always obey the assumption that the initial concentration of the guest ([G] 0) is much larger than the initial concentration of the host ([H] 0). In the case when this breaks down, the Benesi–Hildebrand plot deviates from its linear nature and exhibits scatter plot characteristics. [ 6 ]
In cooperativity, the initial ligand binding affects the host's affinity for subsequent ligands. In positive cooperativity, the first binding event enhances the affinity of the host for another ligand. Examples of positive and negative cooperativity are hemoglobin and aspartate receptor, respectively. [10] General Host–Guest Binding. (1.)
The host may be either a donor or an acceptor. In biochemistry host–guest complexes are known as receptor-ligand complexes; they are formed primarily by non-covalent bonding. Many host–guest complexes has 1:1 stoichiometry, but many others have more complex structures. The general equilibrium can be written as p A + q B ⇌ A p B q
One famous intercalation host is graphite, which intercalates potassium as a guest. [3] Intercalation expands the van der Waals gap between sheets, which requires energy. Usually this energy is supplied by charge transfer between the guest and the host solid, i.e., redox. Two potassium graphite compounds are KC 8 and KC 24.
"The host could glance in at some point, if, say, knocking on the door to announce dinner," Hayes says. "And it does not send a good message for them to glance into a guest bedroom, turned pig sty ...
Most clathrate compounds are polymeric and completely envelop the guest molecule, but in modern usage clathrates also include host–guest complexes and inclusion compounds. [2] According to IUPAC, clathrates are inclusion compounds "in which the guest molecule is in a cage formed by the host molecule or by a lattice of host molecules."
FEP calculations have been used for studying host–guest binding energetics, pKa predictions, solvent effects on reactions, and enzymatic reactions. Other applications are the virtual screening of ligands in drug discovery, in silico mutagenesis studies [2] [3] and antibody affinity maturation. [4]