Table 2.

List of simulated systems.

System	Glycoform	HA	FF	Length (ns)	DOI data
G1${}^{\mathrm{a}}$	Myeloma asialo	None	GLYCAM06	$\text{3}\times \text{5}\times \text{1000}$	10.5281/zenodo.3742147
G2${}^{\mathrm{a}}$	Myeloma monosialo	None	GLYCAM06	$\text{3}\times \text{5}\times \text{1000}$	10.5281/zenodo.3742149
G3${}^{\mathrm{a},\mathrm{b}}$	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${}^{\mathrm{e}}$	Non-glycosylated	${\text{HA}}_{18}$	GLYCAM06	$8\times 1000$	10.5281/zenodo.4005682
B2${}^{\mathrm{f}}$	Full GlcNAc	${\text{HA}}_{18}$	GLYCAM06	$8\times 1000$	10.5281/zenodo.4005689
B3${}^{\mathrm{c},\mathrm{d},\mathrm{g}}$	Full asialo	${\text{HA}}_{18}$	GLYCAM06	$8\times 1000$	10.5281/zenodo.4005691
B4${}^{\mathrm{d},\mathrm{f}}$	Full monosialo	${\text{HA}}_{18}$	GLYCAM06	$8\times 1000$	10.5281/zenodo.4005695
B5${}^{\mathrm{b}}$	Partial monosialo	${\text{HA}}_{18}$	GLYCAM06	$8\times 1000$	10.5281/zenodo.4005701
B6${}^{\mathrm{f}}$	Full polysialo	${\text{HA}}_{18}$	GLYCAM06	$8\times 1000$	10.5281/zenodo.4005707
B7	Full extended asialo	${\text{HA}}_{18}$	GLYCAM06	$8\times 1000$	10.5281/zenodo.4005740
B8	Full pentasaccharide	${\text{HA}}_{18}$	GLYCAM06	$8\times 1000$	10.5281/zenodo.4005743
C1${}^{\mathrm{a},\mathrm{c},\mathrm{d}}$	Myeloma asialo	${\text{HA}}_{18}$	CHARMM36	$\text{3}\times \text{1000}$	10.5281/zenodo.3742175
C2${}^{\mathrm{a},\mathrm{c},\mathrm{d}}$	Myeloma monosialo	${\text{HA}}_{18}$	CHARMM36	$\text{3}\times \text{1000}$	10.5281/zenodo.3742177
G5	Non-glycosylated	${\text{HA}}_6$	GLYCAM06	$\text{20}\times \text{1000}$	10.5281/zenodo.3742160
G6	Non-glycosylated	${\text{HA}}_6$	GLYCAM06	$\text{10}\times \text{1000}$	10.5281/zenodo.3742167

Glycoform tells the N-glycan content on the CD44 HABD in each system. HA tells whether HA was present and which kind. FF lists the simulation force field. Length lists the duration of the simulations. Glycoforms of CD44 were experimentally found in: ${}^{\mathrm{a}}$Ref.²⁶, ${}^{\mathrm{b}}$Ref.¹⁹, ${}^{\mathrm{c}}$Ref.⁹, ${}^{\mathrm{d}}$Ref.¹⁸, ${}^{\mathrm{e}}$Ref.²⁴, ${}^{\mathrm{f}}$Ref.¹⁶, and ${}^{\mathrm{g}}$Ref.¹⁷.