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Molecular Dynamics Insight into the Diverse Thermodynamic Behavior of a Beta-Hairpin Peptide
Journal article

Molecular Dynamics Insight into the Diverse Thermodynamic Behavior of a Beta-Hairpin Peptide

Min-Yeh Tsai, Jian-Min Yuan, Masahiro Yamaki, Chih-Kai Lin and Sheng Hsien Lin
Journal of the Chinese Chemical Society (Taipei), v 60(7), pp 915-928
01 Jul 2013
DOI: https://doi.org/10.1002/jccs.201300173
Featured in Collection :   UN Sustainable Development Goals @ Drexel

Abstract

Chemistry Chemistry, Multidisciplinary Physical Sciences Science & Technology
The b-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.

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Collaboration types
Domestic collaboration
International collaboration
Web of Science research areas
Chemistry, Multidisciplinary
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