Research Article

Glycosaminoglycan Monosaccharide Blocks Analysis by Quantum Mechanics, Molecular Dynamics, and Nuclear Magnetic Resonance

Table 4

dihedral angle gg/gt/tg (%) conformations distribution for GlcNAc/GalNAc monosaccharide units within hexameric GAGs.

1GAG gg gt tg

HA53452
HA461372
HA687112
HA4657404
HA462′83161
HA463′593011
HA462′3′345412

CS_de88012
CS46869
CS665638
CS4627721
CS462′08119
CS463′25345
CS462′3′25742

HA, HA4, HA6, HA46, HA462′, HA463′, HA462′3′, CS, CS4, CS6, CS46, CS462′, CS463′, CS462′3′ stay for (GlcUA-GlcNAc)3, (GlcUA-GlcNAc(4S))3, (GlcUA-GlcNAc(6S))3, (GlcUA-GlcNAc(46S))3, (GlcUA(2S)-GlcNAc(46S))3, (GlcUA(3S)-GlcNAc(46S))3, (GlcUA(23S)-GlcNAc(46S))3, (GlcUA-GalNAc)3, (GlcUA-GalNAc(4S))3, (GlcUA-GalNAc(6S))3, (GlcUA-GalNAc(46S))3, (GlcUA(2S)-GalNAc(46S))3, (GlcUA(3S)-GalNAc(46S))3, and (GlcUA(23S)-GalNAc(46S))3, respectively.