https://scholars.lib.ntu.edu.tw/handle/123456789/623486
標題: | Molecular dynamics insight into the diverse thermodynamic behavior of a beta-hairpin peptide | 作者: | Tsai M.-Y. Yuan J.-M. Yamaki M. CHIH-KAI LIN Lin S.H. |
關鍵字: | Beta-hairpin; MD simulations; Probe-dependent; Protein folding; Site-dependent | 公開日期: | 2013 | 卷: | 60 | 期: | 7 | 起(迄)頁: | 915-928 | 來源出版物: | Journal of the Chinese Chemical Society | 摘要: | The �?hairpin is a building block in the �?sheet structure. Understanding the formation of the �?hairpin may provide insight into the formation of �?sheet structures in, for example, protein amyloids. In this study, we performed molecular dynamics (MD) simulations to investigate the temperature-dependent transition behaviors of the GB1 �?hairpin peptide. The simulated results are analysed in terms of distances between pairs of peptide bonds and site-dependent dihedral angles. Our results show that the properties of the hairpin can be site-dependent and that the dependency is primarily associated with the hairpin's geometrical shape and specific interactions, such as hydrophobic clustering. Thus our study provides a foundation for the interpretation of probe-dependent experimental results. ? 2013 The Chemical Society Located in Taipei & Wiley-VCH Verlag GmbH & Co. KGaA. |
URI: | https://www.scopus.com/inward/record.uri?eid=2-s2.0-84885651412&doi=10.1002%2fjccs.201300173&partnerID=40&md5=bd6b0f315311c1ca70c7511e7db287c0 https://scholars.lib.ntu.edu.tw/handle/123456789/623486 |
DOI: | 10.1002/jccs.201300173 |
顯示於: | 化學系 |
在 IR 系統中的文件,除了特別指名其著作權條款之外,均受到著作權保護,並且保留所有的權利。