Molecular simulations of thermodynamic properties for the system α-cyclodextrin/alcohol in aqueous solution

Free-energy calculations based on molecular simulations provide access to a wide range of thermodynamic properties such as the solubility and partitioning of a molecule in and between various phases. It is demonstrated how molecular dynamics free-energy simulations may be used to obtain the solubilities of primary alcohols and n-alkanes in water and binding affinities of primary alcohols to α-cyclodextrin. The equivalence of two distinct routes to calculate binding free energies is shown leading to the conclusion that host-guest binding affinities may be used to probe the underlying molecular force field.

Schlagworte

force field

free energy

host-guest complex

molecular dynamics

statistical mechanics

DDC Class

530: Physik

620: Ingenieurwissenschaften

Lizenz

https://creativecommons.org/licenses/by-nc-nd/4.0/

Name

Markthaler_et_al-1306-Chemie_Ingenieur_Technik.pdf

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370.21 KB

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Molecular simulations of thermodynamic properties for the system α-cyclodextrin/alcohol in aqueous solution