离子液体影响蛋白质结构及其折叠路径的分子模拟研究
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- 英文论文题名：Simulation Study on Ionic Liquid Affecting Protein Structure and Folding Pathway
- 论文作者：于玉琪 ; 王进安 ; 邵强 ; 朱维良
- 英文论文作者：Yuqi Yu ; Jinan Wang ; Qiang Shao ; Weiliang Zhu ; Drug Discovery and Design Centre ; Shanghai Institute of Materia Medica ; Chinese Academy of Sciences
- 年：2016
- 作者机构：中国科学院上海药物研究所药物发现与设计中心;
- 论文关键词：离子液体 ; 蛋白质折叠 ; 结构 ; 分子动力学模拟 ; 分子机制
- 会议召开时间：2016-07-01
- 会议录名称：中国化学会第30届学术年会摘要集-第十九分会：化学中的量子与经典动力学
- 语种：中文
- 分类号：O645.1;O629.73
- 学会代码：ZGHY
- 会议名称：中国化学会第30届学术年会-第十九分会 ; 化学中的量子与经典动力学
- 会议地点：中国辽宁大连
- 主办单位：中国化学会
- 学会名称：中国化学会
- 页数：1
- 文件大小：174k
- 原文格式：D
- 会议级别：全国
摘要
离子液体(Ionic liquid)是完全由阴阳离子所组成,在室温下为液体的物质。由于其具有极低的蒸汽压、较高的热稳定性和可调的溶解能力而被作为一种取代传统挥发性有机溶剂的绿色介质。近年来,离子液体由于其对蛋白质天然结构和活性起到稳定作用~1,开始逐渐应用于蛋白质结晶并取得良好的效果。我们分别运用增强性取样和传统分子动力学模拟方法对蛋白质在水、甲醇、咪唑型离子液体中的折叠热力学以及天然结构稳定性进行比较研究~(2,3),揭示离子液体影响蛋白质折叠及其结构的分子机制,为不同有机溶剂(包括离子液体)在实验研究蛋白质折叠、蛋白质结晶中的应用提供理论依据。
Ionic liquids(ILs) are molten salts composed of organic cations and various anions. While staying in liquid state below 100 ℃, ILs have fascinating features such as low vapor pressure, high thermal stability, and widely tunable properties. Recently, ILs have been applied in protein crystallization becuase of their abliity in stabilizing protein native structure. We used molecular dynamics simulations to investigate the protein folding and protein structure stabilizition in water, methanol, and EMIM-Cl ionic liquid, which provides novel insights into the molecular mechansim underlying how IL influences the folding and structuring of protein.
Ionic liquids(ILs) are molten salts composed of organic cations and various anions. While staying in liquid state below 100 ℃, ILs have fascinating features such as low vapor pressure, high thermal stability, and widely tunable properties. Recently, ILs have been applied in protein crystallization becuase of their abliity in stabilizing protein native structure. We used molecular dynamics simulations to investigate the protein folding and protein structure stabilizition in water, methanol, and EMIM-Cl ionic liquid, which provides novel insights into the molecular mechansim underlying how IL influences the folding and structuring of protein.
引文
[1]Hayes,R.;Warr,G.G.;Atkin,R.Chem.Rev.2015,115,6357.
[2]Yu,Y.;Wang,J.;Shao,Q.;Shi,J.;Zhu,W.Sci.Rep.2016,6:19500.
[3]Shao,Q.J.Chem.Phys.2013,139:115102.
[2]Yu,Y.;Wang,J.;Shao,Q.;Shi,J.;Zhu,W.Sci.Rep.2016,6:19500.
[3]Shao,Q.J.Chem.Phys.2013,139:115102.