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

Citation Link: https://doi.org/10.15480/882.1891
Publikationstyp
Journal Article
Date Issued
2017-08-30
Sprache
English
Author(s)
Markthaler, Daniel  
Gebhardt, Julia  
Jakobtorweihen, Sven  
Hansen, Niels  
Institut
Thermische Verfahrenstechnik V-8  
TORE-DOI
10.15480/882.1891
TORE-URI
http://tubdok.tub.tuhh.de/handle/11420/1894
Journal
Chemie - Ingenieur - Technik  
Volume
89
Issue
10
Start Page
1306
End Page
1314
Citation
Chemie-Ingenieur-Technik 10 (89): 1306-1314 (2017)
Publisher DOI
10.1002/cite.201700057
Scopus ID
2-s2.0-85029707934
Publisher
Wiley-Blackwell - STM
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.
Subjects
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/
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