Publisher DOI: 10.1021/acs.jpcb.7b11808
Title: Validation and Comparison of Force Fields for Native Cyclodextrins in Aqueous Solution
Language: English
Authors: Gebhardt, Julia 
Kleist, Catharina 
Jakobtorweihen, Sven 
Hansen, Niels 
Issue Date: 8-Feb-2018
Source: Journal of Physical Chemistry B 5 (122): 1608-1626 (2018-02-08)
Journal or Series Name: The journal of physical chemistry B 
Abstract (english): Molecular dynamics simulations of native α-, β-, and γ-cyclodextrin in aqueous solution have been conducted with the goal to investigate the performance of the CHARMM36 force field, the AMBER-compatible q4md-CD force field, and five variants of the GROMOS force field. The properties analyzed are structural parameters derived from X-ray diffraction and NMR experiments as well as hydrogen bonds and hydration patterns, including hydration free enthalpies. Recent revisions of the torsional-angle parameters for carbohydrate systems within the GROMOS family of force fields lead to a significant improvement of the agreement between simulated and experimental NMR data. Therefore, we recommend using the variant 53A6GLYC instead of 53A6 and 56A6CARBO-R or 2016H66 instead of 56A6CARBO to simulate cyclodextrins in solution. The CHARMM36 and q4md-CD force fields show a similar performance as the three recommended GROMOS parameter sets. A significant difference is the more flexible nature of the cyclodextrins modeled with the CHARMM36 and q4md-CD force fields compared to the three recommended GROMOS parameter sets.
URI: http://hdl.handle.net/11420/3123
ISSN: 1520-5207
Institute: Thermische Verfahrenstechnik V-8 
Type: (wissenschaftlicher) Artikel
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