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

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Author
Hansen, Halvor S.
Hünenberger, Philippe H.
Date
2011-04
Type
    Journal Article
Publication status
published
External links
Journal / series
Journal of Computational Chemistry
Volume
32(6)
Pages / Article No.
998 - 1032
Publisher
Wiley
Subject
Computer simulation; Molecular dynamics; Force field; GROMOS; Carbohydrate; Hexopyranose
Organisational unit
03304 - Van Gunsteren, Wilfred F. (emeritus)  
Notes
Received 4 June 2010, Revised 12 August 2010, Accepted 17 August 2010.
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