不同时间尺度下α-氨基酸主链二面角的相关性研究
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- 论文作者：杜泊船 ; 田圃
- 英文论文作者：Du Bochuan ; Tian Pu ; College of Life Sciences ; Jilin University
- 年：2016
- 作者机构：吉林大学生命科学学院;
- 论文关键词：蛋白质内部信号 ; 蛋白质网络理论 ; 主链二面角
- 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-第二十五分会：化学信息学与化学计量学
- 语种：中文
- 分类号：O629.7
- 学会代码：ZGHY
- 会议名称：中国化学会第30届学术年会-第二十五分会 ; 化学信息学与化学计量学
- 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：137k
- 原文格式：D
- 会议级别：全国
摘要
信号如何在蛋白质内部传导在生物学领域是一个十分重要的问题。因为目前计算机的计算能力仍然有限,所以单纯依赖分子动力学模拟方法很难探究蛋白质在长时间尺度下的内部信号传导问题。目前有人尝试利用蛋白质网络理论对蛋白质内部信号进行研究。但是,这些研究所用的蛋白质网络模型本质上是静态的,没有考虑信号在蛋白质内部传递的时间带来的影响。本文对核糖核酸酶(PDB:7RSA)的分子动力学模拟轨迹以氨基酸主链二面角作为自由度进行取样,计算在不同时间尺度下,主链氨基酸二面角直接的线性相关性和非线性相关性。利用上述数据,得到随着时间变化不同二面角直接相关性的变化关系。基于二面角之间随着时间的变化关系,继而改良原有的蛋白质网络理论中缺少时间项的现状,填补该空白。
How the signal travels across the protein structure is an important question.Since the limit of compute capability prevents the realization of MD simulations,it is hard to explain how the signal travels in the large time scale.We notice that protein network theory can be aimed at analyzing large protein and protein networks.However,the classical protein network theory is a static model except the time scale.We use the protein(PDB:7RSA) trajectory to calculate the protein main chain dihedral angle and analyze the correlation between different dihedral angle in different time scale.Based on the above data,the relationship between dihedral angle in different time scale has direct correlation.Based on dihedral angle between changing with time,we modified time status is missing in the original protein network theory.
How the signal travels across the protein structure is an important question.Since the limit of compute capability prevents the realization of MD simulations,it is hard to explain how the signal travels in the large time scale.We notice that protein network theory can be aimed at analyzing large protein and protein networks.However,the classical protein network theory is a static model except the time scale.We use the protein(PDB:7RSA) trajectory to calculate the protein main chain dihedral angle and analyze the correlation between different dihedral angle in different time scale.Based on the above data,the relationship between dihedral angle in different time scale has direct correlation.Based on dihedral angle between changing with time,we modified time status is missing in the original protein network theory.
引文
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[2]Paola L D,Ruvo M D,Paci P,et al.Chemical Reviews,2013,113(3):1598-613.
[3]Paola L D,Giuliani.Current Opinion in Structural Biology,2015,31:43-48.
[4]Tiberti M,Invernizzi G,Papaleo E.Journal of Chemical Theory&Computation,2015,11(9).
[5]Pandini A,Fornili A.Frontiers.Ultrasound,2014,22:52-56.