Water plays a diverse role in a hydrogen-bonded, hexameric supramolecular assembly

The interactions between water and a hexameric resorcin[4]arene assembly formed in wet chloroform are examined by molecular dynamics simulations of the diffusion coefficients. It is found that the water diffusion coefficients provide a route to understanding the degree of water association with the assembly. The simulated diffusion coefficients are in excellent agreement with prior measurements and the diffusion data are well described by a simple adsorption model. This analysis demonstrates that a significant number of waters are encapsulated within the assembly or hydrogen-bonded to its exterior, consistent with and elucidated by a direct examination of the water molecules in the simulations.