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Publisher DOI: 10.1002/cite.201700057
Title: Molecular simulations of thermodynamic properties for the system α-cyclodextrin/alcohol in aqueous solution
Language: English
Authors: Markthaler, Daniel 
Gebhardt, Julia 
Jakobtorweihen, Sven 
Hansen, Niels 
Keywords: force field;free energy;host-guest complex;molecular dynamics;statistical mechanics
Issue Date: 30-Aug-2017
Publisher: Wiley-Blackwell - STM
Source: Chemie-Ingenieur-Technik 10 (89): 1306-1314 (2017)
Journal or Series Name: Chemie - Ingenieur - Technik 
Abstract (english): 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.
DOI: 10.15480/882.1891
ISSN: 1522-2640
Institute: Thermische Verfahrenstechnik V-8 
Type: (wissenschaftlicher) Artikel
License: CC BY-NC-ND 4.0 (Attribution-NonCommercial-NoDerivatives) CC BY-NC-ND 4.0 (Attribution-NonCommercial-NoDerivatives)
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