Thermodynamics of Supramolecular Associations with Macrocyclic Water-Soluble Hosts.

ABSTRACT: The thermodynamic study of the complexation of the β-cyclodextrins and p-sulfonatocalix[n]arenes (CnS) with the 4-aminoazobenzene was reported and was carried out by molecular dynamics simulations. We determined the whole thermodynamic properties (K, Δ_r G°, Δ_r H°, and TΔ_r S°) using the potential of mean force (PMF) technique and more precisely the adaptive biasing force method. Depending on both the nature of the host molecule and the pH of the solution, the PMF profiles present different shapes and energy minima. Considering the complexity of these PMF profiles, we are also interested in the structural properties of these associations. Hence, we calculated hydrogen bonds, Lennard-Jones and electrostat

SUBMITTER: Garnier L 

PROVIDER: S-EPMC6796899 | biostudies-literature | 2019 Oct

REPOSITORIES: biostudies-literature