Revision of the GROMOS 56A6CARBOforce field: Improving the description of ring-conformational equilibria in hexopyranose-based carbohydrates chains
Author:
Affiliation:
1. Laboratory of Physical Chemistry; ETH Hönggerberg, HCI; Zürich CH-8093 Switzerland
2. J. Haber Institute of Catalysis and Surface Chemistry, Polish Academy of Sciences; Ul. Niezapominajek 8 Cracow 30-239 Poland
Funder
Sciex NMS-CH Fellowship
Polish National Science Centre
Publisher
Wiley
Subject
Computational Mathematics,General Chemistry
Link
http://onlinelibrary.wiley.com/wol1/doi/10.1002/jcc.24229/fullpdf
Reference123 articles.
1. Force fields and scoring functions for carbohydrate simulation
2. Carbohydrate force fields
3. A reoptimized GROMOS force field for hexopyranose-based carbohydrates accounting for the relative free energies of ring conformers, anomers, epimers, hydroxymethyl rotamers, and glycosidic linkage conformers
4. Free Energy Landscapes of Iduronic Acid and Related Monosaccharides
5. Is N-acetyl-d-glucosamine a rigid 4C1 chair?
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