Markthaler, DanielDanielMarkthalerGebhardt, JuliaJuliaGebhardtJakobtorweihen, SvenSvenJakobtorweihenHansen, NielsNielsHansen2018-12-122018-12-122017-08-30Chemie-Ingenieur-Technik 10 (89): 1306-1314 (2017)http://tubdok.tub.tuhh.de/handle/11420/1894Free-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.en1522-264020171013061314Wiley-Blackwell - STMhttps://creativecommons.org/licenses/by-nc-nd/4.0/force fieldfree energyhost-guest complexmolecular dynamicsstatistical mechanicsPhysikIngenieurwissenschaftenJournal Articleurn:nbn:de:gbv:830-882.02416510.15480/882.189111420/189410.1002/cite.20170005710.15480/882.1891Other