In silico design of photoresponsive peptide-based hydrogel with controllable structural and rheological properties

doi:10.1016/j.colsurfa.2023.131020

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	In silico design of photoresponsive peptide-based hydrogel with controllable structural and rheological properties
	Wang, Xiao 1; Wang, Yining 1; Wang, Junfeng 1; Li, Zhen 1; Zhang, Jun 1; Li, Jiawei 2
刊名	COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS
	2023-04-20
卷号	663 页码:10
关键词	Self -assembly Photoresponsive hydrogel Short peptide Colloidal structure Coarse -grained simulation
ISSN号	0927-7757
DOI	10.1016/j.colsurfa.2023.131020
通讯作者	Li, Jiawei(xiicarson@gmail.com)
英文摘要	Self-assembly of peptide-based molecules has emerged as an appealing strategy for developing intelligent nanomaterials with favorable biocompatibility and biodegradability. However, how to design the self-assembly systems with controllable and reversible rheological property is still challenging. In this study, coarse-grained molecular dynamics simulation is employed to develop peptides-based hydrogel with photo-stimuli-responsive capability. Our simulations demonstrate that the bisazoFA molecule, generated by grafting azobenzene (azo) moiety to the phenylalanyl-alanine (FA), can self-assemble into twisted networks. With the introduction of diphenylalanine (FF), the micelles undergo morphological transitions from networks to lamellar structures. By manipulating the UV-vis light irradiation, the wormlike structure with orderly-arranged hydrophobic interior is achieved. The distinct self-assembled structures can induce varied viscosity. Furthermore, the mechanisms underlying the self-assembly/stimuli-response processes are examined in the perspective from energy and structure. Specifically, the varied structural/rheological property of systems are driven by the stacking modes between bisazoFA and spatial arrangement of FF molecules. This bottom-up in silico design not only offers a feasible strategy to develop hydrogel with controllable and reversible rheological property, but also enrich our understanding of the self-assembly of peptide-based molecules.
资助项目	National Natural Science Foundation of China[12004438] ; Natural Science Foundation of Shandong Province[ZR2020QB078] ; Fundamental Research Funds for the Central Universities[20CX06011A] ; China Postdoctoral Science Foundation[2022M713179]
WOS研究方向	Chemistry
语种	英语
出版者	ELSEVIER
WOS记录号	WOS:000996278100001
内容类型	期刊论文
源URL	[http://ir.qdio.ac.cn/handle/337002/183125]
专题	海洋研究所_海洋腐蚀与防护研究发展中心
通讯作者	Li, Jiawei
作者单位	1.China Univ Petr East China, Sch Mat Sci & Engn, Qingdao 266580, Peoples R China 2.Chinese Acad Sci, Inst Oceanol, Key Lab Marine Environm Corros & Biofouling, Qingdao 266071, Peoples R China
推荐引用方式 GB/T 7714	Wang, Xiao,Wang, Yining,Wang, Junfeng,et al. In silico design of photoresponsive peptide-based hydrogel with controllable structural and rheological properties[J]. COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS,2023,663:10.
APA	Wang, Xiao,Wang, Yining,Wang, Junfeng,Li, Zhen,Zhang, Jun,&Li, Jiawei.(2023).In silico design of photoresponsive peptide-based hydrogel with controllable structural and rheological properties.COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS,663,10.
MLA	Wang, Xiao,et al."In silico design of photoresponsive peptide-based hydrogel with controllable structural and rheological properties".COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS 663(2023):10.