Molecular Simulations of Thermodynamic Properties for the System <i>α</i>‐Cyclodextrin/Alcohol in Aqueous Solution<link></link>: Fid-Bau Portal

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Molecular Simulations of Thermodynamic Properties for the System α‐Cyclodextrin/Alcohol in Aqueous Solution

Markthaler, Daniel / Gebhardt, Julia / Jakobtorweihen, Sven / Hansen, Niels

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.

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Molecular Simulations of Thermodynamic Properties for the System α‐Cyclodextrin/Alcohol in Aqueous Solution

Markthaler, Daniel / Gebhardt, Julia / Jakobtorweihen, Sven / Hansen, Niels

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.

Molecular Simulations of Thermodynamic Properties for the System α‐Cyclodextrin/Alcohol in Aqueous Solution

Markthaler, Daniel / Gebhardt, Julia / Jakobtorweihen, Sven / Hansen, Niels

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.

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Title:

Molecular Simulations of Thermodynamic Properties for the System α‐Cyclodextrin/Alcohol in Aqueous Solution

Contributors:

Markthaler, Daniel (author) / Gebhardt, Julia (author) / Jakobtorweihen, Sven (author) / Hansen, Niels (author)

Published in:

Chemie Ingenieur Technik ; 89 ; 1306-1314

Publication date:

2017-10-01

Size:

9 pages

ISSN:

0009-286X , 1522-2640

DOI:

https://doi.org/10.1002/cite.201700057

Type of media:

Article (Journal)

Type of material:

Electronic Resource

Language:

English

Keywords:

Statistical mechanics , Host‐guest complex , Force field , Free energy , Molecular dynamics

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