Molecular dynamics simulation: Effect of sulfation on the structure of curdlan triple helix in aqueous solution

In this work, by using molecular dynamics simulations, we elucidate the effect of sulfation substitution on the stability of the curdlan triple helix structure. The simulation results indicate that the stability of the triple helix structure is significantly influenced by the sites of sulfation subs...

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Veröffentlicht in:	International journal of biological macromolecules 2024-12, Vol.282 (Pt 5), p.137119, Article 137119
Hauptverfasser:	Gao, Yufu, Feng, Xuan, Zhang, Ran, Xiao, Jie, Huang, Qingrong, Li, Jiawei, Shi, Tongfei
Format:	Artikel
Sprache:	eng
Schlagworte:	beta-Glucans - chemistry Carbohydrate Conformation Conformation Curdlan Hydrogen Bonding Molecular dynamics Molecular Dynamics Simulation Solutions Sulfates - chemistry Sulfation Triple helix Water - chemistry
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