{"title":"Molecular dynamics simulations of supramolecular complexes under influence of an external force","authors":"Waleed N. AL-DARKAZALI , Omar HACHIM","doi":"10.1016/j.cjac.2023.100332","DOIUrl":null,"url":null,"abstract":"<div><p>This work investigates the dynamics of supramolecular complexes Calix[<em>n</em>]arenes that are formed by weak forces. These interactions are important for the structure and function of biological molecules and for the design of synthetic host-guest systems. Molecular dynamics simulations are used to explore the reversible binding under of these complexes external force at the atomic level and to complement experimental methods.</p></div>","PeriodicalId":277,"journal":{"name":"Chinese Journal of Analytical Chemistry","volume":"51 12","pages":"Article 100332"},"PeriodicalIF":1.2000,"publicationDate":"2023-10-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.sciencedirect.com/science/article/pii/S1872204023001068/pdfft?md5=d574bc0d3fabd8f3eb692583832c77ab&pid=1-s2.0-S1872204023001068-main.pdf","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Chinese Journal of Analytical Chemistry","FirstCategoryId":"92","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S1872204023001068","RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q4","JCRName":"CHEMISTRY, ANALYTICAL","Score":null,"Total":0}
引用次数: 0
Abstract
This work investigates the dynamics of supramolecular complexes Calix[n]arenes that are formed by weak forces. These interactions are important for the structure and function of biological molecules and for the design of synthetic host-guest systems. Molecular dynamics simulations are used to explore the reversible binding under of these complexes external force at the atomic level and to complement experimental methods.
期刊介绍：
Chinese Journal of Analytical Chemistry(CJAC) is an academic journal of analytical chemistry established in 1972 and sponsored by the Chinese Chemical Society and Changchun Institute of Applied Chemistry, Chinese Academy of Sciences. Its objectives are to report the original scientific research achievements and review the recent development of analytical chemistry in all areas. The journal sets up 5 columns including Research Papers, Research Notes, Experimental Technique and Instrument, Review and Progress and Summary Accounts. The journal published monthly in Chinese language. A detailed abstract, keywords and the titles of figures and tables are provided in English, except column of Summary Accounts. Prof. Wang Erkang, an outstanding analytical chemist, academician of Chinese Academy of Sciences & Third World Academy of Sciences, holds the post of the Editor-in-chief.
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