Please use this identifier to cite or link to this item:
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
Appears in Collections:Publications with fulltext

Files in This Item:
File Description SizeFormat
Markthaler_et_al-1306-Chemie_Ingenieur_Technik.pdfVerlags-PDF370,21 kBAdobe PDFThumbnail
Show full item record

Page view(s)

Last Week
Last month
checked on May 31, 2020


checked on May 31, 2020

Google ScholarTM


Note about this record


This item is licensed under a Creative Commons License Creative Commons