• 主题
高级搜索  >
历史搜索 清空历史
首页> 外文期刊>Chemistry: A European journal >Binding of Cationic and Neutral Phenanthridine Intercalators to a DNA Oligomer Is Controlled by Dispersion Energy: Quantum Chemical Calculations and Molecular Mechanics Simulations
【24h】

Binding of Cationic and Neutral Phenanthridine Intercalators to a DNA Oligomer Is Controlled by Dispersion Energy: Quantum Chemical Calculations and Molecular Mechanics Simulations

机译：阳离子和中性菲啶嵌入剂与DNA低聚物的结合受分散能控制：量子化学计算和分子力学模拟

获取原文
获取原文并翻译 | 示例
           
页面导航
  • 摘要
  • 著录项
  • 相似文献
  • 相关主题

摘要

Correlated ab initio as well as semiempirical quantum chemical calculations and molecular dynamics simulations were used to study the intercalation of cationic ethidium,cation-ic 5-ethyl-6-phenylphenanthridinium and uncharged 3,8-diamino-6-phenyl-phenanthridine to DNA.The stabilization energy of the cationic intercalators is considerably larger than that of the uncharged one.The dominant energy contribution with all intercalators is represented by dispersion energy.In the case of the cationic intercalators, the electrostatic and charge-transfer terms are also important.The AG of ethidium intercalation to DNA was estimated at - 4.5 kcalmol~(-1) and this value agrees well with the experimental result.Of six contributions to the final free energy,the interaction energy value is crucial.The intercalation process is governed by the non-covalent stacking (including charge-transfer) interaction while the hydrogen bonding between the ethidium amino groups and the DNA backbone is less important.This is confirmed by the evaluation of the interaction energy as well as by the calculation of the free energy change.The intercalation affects the macroscopic properties of DNA in terms of its flexibility.This explains the easier entry of another intercalator molecule in the vicinity of an existing intercalation site.
机译：利用相关的从头算以及半经验量子化学计算和分子动力学模拟研究了阳离子乙锭，阳离子性5-乙基-6-苯基菲啶和不带电荷的3,8-二氨基-6-苯基菲啶对DNA的嵌入。阳离子嵌入剂的稳定能比不带电荷的稳定剂大得多，所有嵌入剂的主要能量贡献均由分散能表示。在阳离子嵌入剂的情况下，静电和电荷转移项也很重要。乙锭嵌入DNA的AG估计为-4.5 kcalmol〜（-1），该值与实验结果吻合良好。在最终自由能的六种贡献中，相互作用能值至关重要。非共价堆叠（包括电荷转移）相互作用，而乙氨基氨基和DNA主链之间的氢键作用不那么重要通过相互作用能的评估以及自由能变化的计算证实了这一点。插层从DNA的柔韧性上影响了DNA的宏观特性，这解释了另一种插层分子更容易进入DNA附近。现有的插入位置。

著录项

相似文献

  • 外文文献
  • 中文文献
  • 专利
获取原文

客服邮箱：kefu@zhangqiaokeyan.com

京公网安备：11010802029741号 ICP备案号：京ICP备15016152号-6 六维联合信息科技 (北京) 有限公司©版权所有

  • 客服微信

  • 服务号