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Abstract
AbstractThe contribution of cation‐π interactions to the affinity of a synthetic aromatic host for acetylcholine in a molecular mechanics simulation was estimated using a thermodynamic cycle‐free energy perturbation approach. Compared to a host in which aromatic dipole ring charges were set to zero, the affinity of the host for acetylcholine is greater by 1.8 kcal/mole when using a set of typical simulation parameters. The role of four ether oxygens in the host is probably negligible. Although acetylcholine binding may be driven in large part by hydrophobic effects, cation‐π interactions most likely make a significant contribution to the selectivity of this host for quaternary ammonium cations.
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