Modulation of intra- and inter-sheet interactions in short peptide self-assembly by acetonitrile in aqueous solution

doi:10.1088/1674-1056/25/12/128704

中国物理B ›› 2016, Vol. 25 ›› Issue (12): 128704-128704.doi: 10.1088/1674-1056/25/12/128704

• INTERDISCIPLINARY PHYSICS AND RELATED AREAS OF SCIENCE AND TECHNOLOGY • 上一篇下一篇

Modulation of intra- and inter-sheet interactions in short peptide self-assembly by acetonitrile in aqueous solution

Li Deng(邓礼), Yurong Zhao(赵玉荣), Peng Zhou(周鹏), Hai Xu(徐海), Yanting Wang(王延颋)

1. Center for Bioengineering and Biotechnology, China University of Petroleum(East China), Qingdao 266580, China;
2. CAS Key Laboratory of Theoretical Physics, Institute of Theoretical Physics, Chinese Academy of Sciences(CAS), Beijing 100190, China;
3. School of Physical Sciences, University of Chinese Academy of Sciences, Beijing 100049, China

收稿日期:2016-09-14 修回日期:2016-10-18 出版日期:2016-12-05 发布日期:2016-12-05
通讯作者: Hai Xu, Yanting Wang E-mail:xuh@upc.edu.cn;wangyt@itp.ac.cn
基金资助:
Project supported by the National Basic Research Program of China (Grant No. 2013CB932804), the National Natural Science Foundation of China (Grant Nos. 91227115, 11421063, 11504431, and 21503275), the Fundamental Research Funds for Central Universities of China (Grant No. 15CX02025A), and the Application Research Foundation for Post-doctoral Scientists of Qingdao City, China (Grant No. T1404096).

Modulation of intra- and inter-sheet interactions in short peptide self-assembly by acetonitrile in aqueous solution

Li Deng(邓礼)¹, Yurong Zhao(赵玉荣)¹, Peng Zhou(周鹏)¹, Hai Xu(徐海)¹, Yanting Wang(王延颋)^2,3

1. Center for Bioengineering and Biotechnology, China University of Petroleum(East China), Qingdao 266580, China;
2. CAS Key Laboratory of Theoretical Physics, Institute of Theoretical Physics, Chinese Academy of Sciences(CAS), Beijing 100190, China;
3. School of Physical Sciences, University of Chinese Academy of Sciences, Beijing 100049, China

Received:2016-09-14 Revised:2016-10-18 Online:2016-12-05 Published:2016-12-05
Contact: Hai Xu, Yanting Wang E-mail:xuh@upc.edu.cn;wangyt@itp.ac.cn
Supported by:
Project supported by the National Basic Research Program of China (Grant No. 2013CB932804), the National Natural Science Foundation of China (Grant Nos. 91227115, 11421063, 11504431, and 21503275), the Fundamental Research Funds for Central Universities of China (Grant No. 15CX02025A), and the Application Research Foundation for Post-doctoral Scientists of Qingdao City, China (Grant No. T1404096).

摘要/Abstract

摘要：

Besides our previous experimental discovery (Zhao Y R, et al. 2015 Langmuir, 31, 12975) that acetonitrile (ACN) can tune the morphological features of nanostructures self-assembled by short peptides KⅢIK (KI4K) in aqueous solution, further experiments reported in this work demonstrate that ACN can also tune the mass of the self-assembled nanostructures. To understand the microscopic mechanism how ACN molecules interfere peptide self-assembly process, we conducted a series of molecular dynamics simulations on a monomer, a cross-β sheet structure, and a proto-fibril of KI4K in pure water, pure ACN, and ACN-water mixtures, respectively. The simulation results indicate that ACN enhances the intra-sheet interaction dominated by the hydrogen bonding (H-bonding) interactions between peptide backbones, but weakens the inter-sheet interaction dominated by the interactions between hydrophobic side chains. Through analyzing the correlations between different groups of solvent and peptides and the solvent behaviors around the proto-fibril, we have found that both the polar and nonpolar groups of ACN play significant roles in causing the opposite effects on intermolecular interactions among peptides. The weaker correlation of the polar group of ACN than water molecule with the peptide backbone enhances H-bonding interactions between peptides in the proto-fibril. The stronger correlation of the nonpolar group of ACN than water molecule with the peptide side chain leads to the accumulation of ACN molecules around the proto-fibril with their hydrophilic groups exposed to water, which in turn allows more water molecules close to the proto-fibril surface and weakens the inter-sheet interactions. The two opposite effects caused by ACN form a microscopic mechanism clearly explaining our experimental observations.

关键词: solvent effect, peptide self-assembly, molecular dynamics simulation

Abstract:

Key words: solvent effect, peptide self-assembly, molecular dynamics simulation

中图分类号: (Molecular dynamics simulation)

87.10.Tf

87.14.ef (Peptides) 87.15.bk (Structure of aggregates)

邓礼, 赵玉荣, 周鹏, 徐海, 王延颋. Modulation of intra- and inter-sheet interactions in short peptide self-assembly by acetonitrile in aqueous solution[J]. 中国物理B, 2016, 25(12): 128704-128704.

Li Deng(邓礼), Yurong Zhao(赵玉荣), Peng Zhou(周鹏), Hai Xu(徐海), Yanting Wang(王延颋). Modulation of intra- and inter-sheet interactions in short peptide self-assembly by acetonitrile in aqueous solution[J]. Chin. Phys. B, 2016, 25(12): 128704-128704.

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Modulation of intra- and inter-sheet interactions in short peptide self-assembly by acetonitrile in aqueous solution

Modulation of intra- and inter-sheet interactions in short peptide self-assembly by acetonitrile in aqueous solution

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