Elastomeric behavior of the Bombyx mori fibroin (GAGAGS)n tandem motifs

IF 3.3 2区医学 Q2 ENGINEERING, BIOMEDICAL

Journal of the Mechanical Behavior of Biomedical Materials Pub Date : 2025-04-05 DOI:10.1016/j.jmbbm.2025.107002

Alvaro Ridruejo , Luis F. Pacios , Joseph Arguelles , Cheryl Y. Hayashi , Manuel Elices , Gustavo V. Guinea , José Pérez-Rigueiro

{"title":"Elastomeric behavior of the Bombyx mori fibroin (GAGAGS)n tandem motifs","authors":"Alvaro Ridruejo , Luis F. Pacios , Joseph Arguelles , Cheryl Y. Hayashi , Manuel Elices , Gustavo V. Guinea , José Pérez-Rigueiro","doi":"10.1016/j.jmbbm.2025.107002","DOIUrl":null,"url":null,"abstract":"<div><div>The mechanical properties of tandems composed by a repetition of the –GAGAGS– motif characteristic of <em>Bombyx mori</em> silk fibroin are explored using molecular dynamics simulations. For each tandem the calculation starts from the configuration reached upon minimizing the initial energy and proceeds by determining representative stationary states obtained from molecular dynamics simulations at a temperature of T = 300 K. Subsequently, the tandems are loaded by applying force to the α-carbon atoms at their ends and the force-displacement curve is built from the force exerted on the tandem as a function of the end–to–end distance between these atoms. The results obtained reveal two regimes as a function of the number of repetitions: tandems with one or two repetitions do not show a characteristic elastomeric behavior, while the curves calculated for tandems with a number of repetitions of three or greater can be fitted to the theoretical curves of a freely jointed chain.</div></div>","PeriodicalId":380,"journal":{"name":"Journal of the Mechanical Behavior of Biomedical Materials","volume":"168 ","pages":"Article 107002"},"PeriodicalIF":3.3000,"publicationDate":"2025-04-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Journal of the Mechanical Behavior of Biomedical Materials","FirstCategoryId":"5","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S1751616125001183","RegionNum":2,"RegionCategory":"医学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q2","JCRName":"ENGINEERING, BIOMEDICAL","Score":null,"Total":0}

引用次数: 0

Abstract

The mechanical properties of tandems composed by a repetition of the –GAGAGS– motif characteristic of Bombyx mori silk fibroin are explored using molecular dynamics simulations. For each tandem the calculation starts from the configuration reached upon minimizing the initial energy and proceeds by determining representative stationary states obtained from molecular dynamics simulations at a temperature of T = 300 K. Subsequently, the tandems are loaded by applying force to the α-carbon atoms at their ends and the force-displacement curve is built from the force exerted on the tandem as a function of the end–to–end distance between these atoms. The results obtained reveal two regimes as a function of the number of repetitions: tandems with one or two repetitions do not show a characteristic elastomeric behavior, while the curves calculated for tandems with a number of repetitions of three or greater can be fitted to the theoretical curves of a freely jointed chain.

查看原文本刊更多论文

家蚕丝蛋白（GAGAGS）在串联基序中的弹性行为

利用分子动力学模拟研究了家蚕丝素蛋白- gagags -基序重复序列的力学性能。对于每个串联，计算从最小化初始能量时达到的构型开始，并通过确定温度为T = 300 K时分子动力学模拟获得的代表性定态来进行。随后，通过对末端α-碳原子施加力来加载串联，并将施加在串联上的力作为这些原子之间端到端距离的函数建立力-位移曲线。结果表明：重复次数为1次或2次的链不表现出典型的弹性行为，而重复次数为3次或更多次的链的计算曲线可以拟合为自由连接链的理论曲线。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

求助全文

约1分钟内获得全文求助全文

来源期刊

Journal of the Mechanical Behavior of Biomedical Materials 工程技术-材料科学：生物材料

CiteScore

7.20

自引率

7.70%

发文量

505

审稿时长

46 days

期刊介绍： The Journal of the Mechanical Behavior of Biomedical Materials is concerned with the mechanical deformation, damage and failure under applied forces, of biological material (at the tissue, cellular and molecular levels) and of biomaterials, i.e. those materials which are designed to mimic or replace biological materials. The primary focus of the journal is the synthesis of materials science, biology, and medical and dental science. Reports of fundamental scientific investigations are welcome, as are articles concerned with the practical application of materials in medical devices. Both experimental and theoretical work is of interest; theoretical papers will normally include comparison of predictions with experimental data, though we recognize that this may not always be appropriate. The journal also publishes technical notes concerned with emerging experimental or theoretical techniques, letters to the editor and, by invitation, review articles and papers describing existing techniques for the benefit of an interdisciplinary readership.