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.
ISSN: 1520-5207
Institute: Thermische Verfahrenstechnik V-8 
Type: (wissenschaftlicher) Artikel
Appears in Collections:Publications without fulltext

Show full item record

Page view(s)

Last Week
Last month
checked on Oct 20, 2020

Google ScholarTM


Add Files to Item

Note about this record


Items in TORE are protected by copyright, with all rights reserved, unless otherwise indicated.