Molecular dynamic simulation: Conformational properties of single-stranded curdlan in aqueous solution

Xuan Feng; Fan Li; Mingming Ding; Ran Zhang; Tongfei Shi

doi:10.1016/j.carbpol.2020.116906

Molecular dynamic simulation: Conformational properties of single-stranded curdlan in aqueous solution

Carbohydr Polym. 2020 Dec 15:250:116906. doi: 10.1016/j.carbpol.2020.116906. Epub 2020 Aug 13.

Authors

Xuan Feng¹, Fan Li², Mingming Ding³, Ran Zhang⁴, Tongfei Shi¹

Affiliations

¹ State Key Laboratory of Polymer Physics and Chemistry, Changchun Institute of Applied Chemistry, Chinese Academy of Sciences, Changchun 130022, PR China; School of Applied Chemistry and Engineering, University of Science and Technology of China, Hefei 230026, PR China.
² State Key Laboratory of Polymer Physics and Chemistry, Changchun Institute of Applied Chemistry, Chinese Academy of Sciences, Changchun 130022, PR China. Electronic address: fli1216@ciac.ac.cn.
³ State Key Laboratory of Polymer Physics and Chemistry, Changchun Institute of Applied Chemistry, Chinese Academy of Sciences, Changchun 130022, PR China.
⁴ State Key Laboratory of Polymer Physics and Chemistry, Changchun Institute of Applied Chemistry, Chinese Academy of Sciences, Changchun 130022, PR China. Electronic address: rzhangciac@ciac.ac.cn.

PMID: 33049882
DOI: 10.1016/j.carbpol.2020.116906

Abstract

Recently, molecular dynamic simulation technique has been proved to be a powerful tool providing structural insights for better understanding the functionality of carbohydrates. Here, by using molecular dynamic simulation method we investigated the detailed conformational properties of the single-stranded curdlan with 12 glucose units. The results showed that the right-handed 6/1 helix structure was thermodynamically the most stable conformation in solution. The formation of the helix conformation was determined by many factors such as the glycosidic linkage, explicit water solvation and hydrogen bonds. When temperature was increased, the representative helix conformation was found becoming unstable giving rise to metastable conformations because when water mobility was accelerated with temperature, the hydrogen bonding strength between the curdlan chain and water went down, breaking the continuity of the hydrogen bonding network of water and hydroxyl groups. When the number of repeating glucose units varied from 6 to 24, the major helix conformation remained, but the conformational properties of longer chains were more apparently aﬀ ;ected by chain ﬂexibility.

Keywords: Conformation; Molecular dynamic simulation; Single-stranded curdlan.