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2012 , Vol. 0 >Issue 05: 606 - 610

DOI: https://doi.org/10.6023/A1107031

研究论文

分子动力学模拟极端嗜热核糖结合蛋白的热力学稳定性

  • 冯献礼 ,
  • 赵熹 ,
  • 于辉 ,
  • 王乙博 ,
  • 孙铁东 ,
  • 黄旭日
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  • 吉林大学理论化学研究所理论化学计算国家重点实验室 长春 130023

收稿日期: 2011-07-03

  修回日期: 2011-11-20

  网络出版日期: 2011-12-06

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Molecular Dynamics of an Extremely Thermophilic Ribose Binding Protein

  • Feng Xianli ,
  • Zhao Xi ,
  • Yu Hui ,
  • Wang Yibo ,
  • Sun Tiedong ,
  • Huang Xuri
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  • State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun 130023

Received date: 2011-07-03

  Revised date: 2011-11-20

  Online published: 2011-12-06

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摘要

采用分子动力学模拟方法研究极端嗜热性核糖结合蛋白(tteRBP)的嗜热机理. 在常温(300 K)和最佳活性温度(375 K)时, 分别对tteRBP 分子进行动力学模拟, 结果表明, 整体分子均保持结构稳定, 但分子内部的协调运动不同.在375 K 时蛋白整体柔性显著提高, 使分子能够局部调整构象以适应极端高温. 蛋白结构变化的分析也确认了高温时构象局部微调对蛋白极端高温稳定性的关键作用.

关键词： tteRBP(Thermoanaerobacter tengcongensis ribose binding protein); 分子动力学; 分子内部协调运动; 柔性; 极端嗜热

本文引用格式

冯献礼 , 赵熹 , 于辉 , 王乙博 , 孙铁东 , 黄旭日 . 分子动力学模拟极端嗜热核糖结合蛋白的热力学稳定性[J]. 化学学报, 2012 , 0(05) : 606 -610 . DOI: 10.6023/A1107031

Abstract

Molecular dynamics simulations for extremely thermophilic protein thermoanaerobacter tengcongensis ribose binding protein (tteRBP) were performed to investigate the thermophilic mechanism of the protein. The comparative analysis of molecular trajectories of room temperature (300 K) and optimal activity temperature (375 K) shows that the protein conformations are stably maintained, but the concerted motions are different. The flexibility of the protein at 375 K significantly increases, so the protein can adjust the local conformation to adapt to extreme temperature. The analysis of the changes in protein structure confirmed that the local conformation adjustment at 375 K plays a key role on the extreme high temperature stability.

Key words： tteRBP (Thermoanaerobacter tengcongensis ribose binding protein); molecular dynamics; intramolecular concerted motions; flexibility; extremely hemophilic

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