Molecular Recognition of the Self-Assembly Mechanism of Glycosyl Amino Acetate-Based Hydrogels.

ABSTRACT: The self-assembly of supramolecular hydrogels has attracted the attention of many researchers, and it also has a broad application prospect in biomedical fields. However, there are few studies on the intrinsic mechanism of molecular self-assembly of hydrogels. In this paper, the self-assembly process of glycolipid-based hydrogels is studied by combining quantum chemistry calculation and molecular dynamics simulation. Using quantum chemistry calculation, the stable stacking mode of gelator dimers was explored. Then, by varying the water content in the gelation system, three different morphologies of hydrogels after self-assembly were observed on the nanoscale. When the water content is low, the molecular chains were entangled with each other to form a three-dimensional network structure. Wh

SUBMITTER: Zhou Y 

PROVIDER: S-EPMC8388079 | biostudies-literature | 2021 Aug

REPOSITORIES: biostudies-literature