Glycosaminoglycan Monosaccharide Blocks Analysis by Quantum Mechanics, Molecular Dynamics, and Nuclear Magnetic Resonance
Table 2
B3LYP6311ppdd//B3LYP/6-31+G(d) relative energies for ring conformations of IdoUA and GlcUA derivatives.
Molecule/conformation
(), kcal/mol
(, kcal/mol
(, kcal/mol
GlcUA
0.88
0
3.42
M-GlcUA
0
0.70
5.12
GlcUAPCM
0
1.69
3.11
M-GlcUAPCM
0
6.23
6.93
GlcUA(2S)
1.11
4.00
0
M-GlcU(2S)
0
5.29
6.84
GlcUA(2S)PCM
1.25
7.51
0
M-GlcU(2S)PCM
0
3.71
7.84
GlcU(3S)
4.44
0
1.93
M-GlcU(3S)
0
2.34
0.73
GlcU(3S)PCM
6.78
3.65
0
M-GlcU(3S)PCM
0
11.09
1.29
GlcUA(23S)
7.94
13.14
0
M-GlcUA(23S)
0
14.86
5.83
GlcUA(23S)PCM
5.82
10.89
0
M-GlcUA(23S)PCM
0
8.87
1.62
IdoUA
0
2.00
6.53
M-IdoUA
0
2.33
6.64
IdoUAPCM
0
1.54
5.59
M-IdoUAPCM
0
1.54
4.01
IdoUA(2S)
0.28
0
5.78
M-IdoUA(2S)
2.77
0
7.18
IdoUA(2S)PCM
0
4.71
7.18
M-IdoUA(2S)PCM
1.50
0
3.50
IdoUA(3S)
0
19.64
22.68
M-IdoUA(3S)
0
21.36
24.17
IdoUA(3S)PCM
0
1.99
2.94
M-IdoUA(3S)PCM
0
1.87
2.94
IdoUA(23S)
0
0.70
0.46
M-IdoUA(23S)
0
11.18
6.44
IdoUA(23S)PCM
0
5.55
7.57
M-IdoUA(23S)PCM
0
7.82
4.38
Relative energies were calculated using the energy of the most stable conformation for the same molecule as a reference for in vacuo and PCM solvent model (marked with PCM subscript).
