Gibbs free energy perturbation calculations: An application to the binding of alkylammonium cations by a water-soluble calixarene

Article Abstract:

The differences between the Gibbs free energies of association of the p-sulfonatocalix[4]arene with the tetramethylammonium cations in acidic aqueous solution are reported. The relative importance of the potential of mean force (pmf) bond correction and of the van der Waals and electrostatic contributions to the total change in the Gibbs free energy of complexation is presented.

Science & research, Research, Cations, Ammonium compounds, Ammonium chloride, Ammonium paratungstate, Ammonium salts, Atomic properties

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MD simulations of the binding of alcohols and diols by a calixarene in water: Connections between microscopic and macroscopic properties

Article Abstract:

Results of the molecular dynamic (MD) simulations of the binding of linear alcohols and diols inserted into the cavity of the calixarene are reported. The insertion rate and the solvation of each hydroxy group are examined to explain the difference between the thermodynamic properties for the binding of 1 ,4-butanediol and butanol.

Analysis, Water, Alcohols, Chemical properties, Glycols, Glycols (Class of compounds)

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Structures and energetics of complexes of the p-sulfonatocalix[4]arene with ammonium, alkylammonium, and tetraalkylammonium cations in water using molecular dynamics simulations

Article Abstract:

The simulations of the association process between the p-sulfonatocalix[4] arene and the ammonium cation are discussed. The free energy profile of the calixarene-ammonium system in water is calculated as a function of the separation distance using the free energy perturbation (FEP) formalism.

Industrial Organic Chemicals, Nitrogenous Fertilizer Manufacturing, Cyclic Crude and Intermediate Manufacturing, Aromatic Hydrocarbons, Nitrogenous fertilizers, Ammonia, Usage, Properties, Structure

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