Table 2 List of simulated systems.
From: N-Glycosylation can selectively block or foster different receptor–ligand binding modes
System | Glycoform | HA | FF | Length (ns) | DOI data |
|---|---|---|---|---|---|
G1\(^{\rm{a}}\) | Myeloma asialo | None | GLYCAM06 | \(\text {3}\times \text {5}\times \text {1000}\) | 10.5281/zenodo.3742147 |
G2\(^{\rm{a}}\) | Myeloma monosialo | None | GLYCAM06 | \(\text {3}\times \text {5}\times \text {1000}\) | 10.5281/zenodo.3742149 |
G3\(^{\rm{a,b}}\) | Partial monosialo | None | GLYCAM06 | \(\text {3}\times \text {5}\times \text {1000}\) | 10.5281/zenodo.3742154 |
G4 | Full pentasaccharide | None | GLYCAM06 | \(\text {3}\times \text {5}\times \text {1000}\) | 10.5281/zenodo.3742158 |
B1\(^{\rm{e}}\) | Non-glycosylated | \(\hbox {HA}_{{18}}\) | GLYCAM06 | \(8 \times 1000\) | 10.5281/zenodo.4005682 |
B2\(^{\rm{f}}\) | Full GlcNAc | \(\hbox {HA}_{{18}}\) | GLYCAM06 | \(8 \times 1000\) | 10.5281/zenodo.4005689 |
B3\(^{\rm{c,d,g}}\) | Full asialo | \(\hbox {HA}_{{18}}\) | GLYCAM06 | \(8 \times 1000\) | 10.5281/zenodo.4005691 |
B4\(^{\rm{d,f}}\) | Full monosialo | \(\hbox {HA}_{{18}}\) | GLYCAM06 | \(8 \times 1000\) | 10.5281/zenodo.4005695 |
B5\(^{\rm{b}}\) | Partial monosialo | \(\hbox {HA}_{{18}}\) | GLYCAM06 | \(8 \times 1000\) | 10.5281/zenodo.4005701 |
B6\(^{\rm{f}}\) | Full polysialo | \(\hbox {HA}_{{18}}\) | GLYCAM06 | \(8 \times 1000\) | 10.5281/zenodo.4005707 |
B7 | Full extended asialo | \(\hbox {HA}_{{18}}\) | GLYCAM06 | \(8 \times 1000\) | 10.5281/zenodo.4005740 |
B8 | Full pentasaccharide | \(\hbox {HA}_{{18}}\) | GLYCAM06 | \(8 \times 1000\) | 10.5281/zenodo.4005743 |
C1\(^{\rm{a,c,d}}\) | Myeloma asialo | \(\hbox {HA}_{{18}}\) | CHARMM36 | \(\text {3} \times \text {1000}\) | 10.5281/zenodo.3742175 |
C2\(^{\rm{a,c,d}}\) | Myeloma monosialo | \(\hbox {HA}_{{18}}\) | CHARMM36 | \(\text {3} \times \text {1000}\) | 10.5281/zenodo.3742177 |
G5 | Non-glycosylated | \(\hbox {HA}_{{6}}\) | GLYCAM06 | \(\text {20} \times \text {1000}\) | 10.5281/zenodo.3742160 |
G6 | Non-glycosylated | \(\hbox {HA}_{{6}}\) | GLYCAM06 | \(\text {10} \times \text {1000}\) | 10.5281/zenodo.3742167 |
