Molecular dynamics study on secondary structure changes of peptide sample irradiated with MeV protons

LIN Shu1 XUE Jianming1 LAI Jiangnan1 WEI Xionghui2 YAN Sha1 WANG Yugang1  1

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Molecular dynamics study on secondary structure changes of peptide sample irradiated with MeV protons

更新时间：2021-03-12

- Molecular dynamics study on secondary structure changes of peptide sample irradiated with MeV protons
- NUCLEAR TECHNIQUES Issue 4, (2005)
- 作者机构：
  
  1. 北京大学教育部重离子物理重点实验室
  2. 北京大学化学与分子工程学院应用化学系
  3. 北京大学教育部重离子物理重点实验室,北京,100871
- 作者简介：
- 基金信息：
  
  国家自然科学基金资助(10375005)
- DOI：
  CLC： O561.5
- Published：01 April 2005
- 稿件说明：
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[1]林树,薛建明,赖江南,魏雄辉,颜莎,王宇刚.分子动力学研究MeV质子辐照对生物分子二级结构的影响[J].核技术,2005(04):292-296.

LIN Shu1 XUE Jianming1 LAI Jiangnan1 WEI Xionghui2 YAN Sha1 WANG Yugang1 1. Molecular dynamics study on secondary structure changes of peptide sample irradiated with MeV protons[J]. Nuclear techniques, 2005, (4): 292-296.
[1]林树,薛建明,赖江南,魏雄辉,颜莎,王宇刚.分子动力学研究MeV质子辐照对生物分子二级结构的影响[J].核技术,2005(04):292-296. DOI：

LIN Shu1 XUE Jianming1 LAI Jiangnan1 WEI Xionghui2 YAN Sha1 WANG Yugang1 1. Molecular dynamics study on secondary structure changes of peptide sample irradiated with MeV protons[J]. Nuclear techniques, 2005, (4): 292-296. DOI：

摘要

利用分子动力学方法对MeV质子辐照多肽分子所引起的分子空间结构变化进行了研究

对比了不同质子能损和模拟条件下分子构象变化的差异。结果表明

在质子轰击下

分子的二级结构在其得到3—5eV能量后出现明显的变化

从α螺旋结构向β折叠逐渐转变

并且这种变化与质子能量的沉积方式有关。与温度效应的对照显示

质子辐照引起的变化与温度所引起的变化有明显的差异:质子辐照产生的分子构象更丰富多样

而温度所引起的变化则比较单一。

Abstract

The molecular dynamics method was used to simulate the conformation changes of the secondary structure of peptide molecules induced by MeV proton irradiation. The simulation results indicate that the sample’s secondary structure was changed from α-helix to β-sheet gradually when the sample got energy higher than 3—5 eV from the incident ion

and the energy transfer mode has significant effect on final secondary structure of the sample. Besides

the proton irradiation causes manifold final secondary structures compared with that caused by raising the sample temperature.

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