| 基于原子电荷计算隐式溶剂下的甲硫氨酸电荷转移 |
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| 引用本文： | 祝颖,陈洪斌.基于原子电荷计算隐式溶剂下的甲硫氨酸电荷转移[J].吉林大学学报(理学版),2019,57(3):663-667. |
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| 作者姓名： | 祝颖 陈洪斌 |
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| 作者单位： | 吉林医药学院 生物医学工程学院,吉林 吉林,132013;吉林医药学院 生物医学工程学院,吉林 吉林,132013 |
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| 基金项目： | 吉林省教育厅"十三五"科学技术研究项目(吉教科合字[;JJKH20180825KJ]);吉林省教育厅"十二五"科学技术研究项目 |
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| 摘 要： | 计算隐式溶剂下左旋体甲硫氨酸(S-Met)手性对映体激发态的波函数, 并基于原子电荷计算片段间的电荷转移百分数. 结果表明： 原子偶极校正的Hirshfeld布居(ADCH)和Hirshfeld电荷方法计算的定性结果一致, 定量结果差异较大; 在隐式溶剂H2O和甲醇下, S-Met分子体系片段电荷转移的计算结果基本相同, 各片段与分子其他部分连接原子间的Mayer键级变化基本相同.
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| 关 键 词： | 甲硫氨酸 原子电荷 电荷转移 轨道片段 |
| 收稿时间： | 2018-06-01 |
Charge Transfer of Methionine Based on AtomicCharge Calculation under Implicit Solvent |
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| ZHU Ying,CHEN Hongbin.Charge Transfer of Methionine Based on AtomicCharge Calculation under Implicit Solvent[J].Journal of Jilin University: Sci Ed,2019,57(3):663-667. |
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| Authors: | ZHU Ying CHEN Hongbin |
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| Institution: | College of Biomedical Engineering, Jilin Medical University, Jilin 132013, Jilin Province, China
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| Abstract: | The excited state wave function of chiral enantiomer of S-methionine (S-Met) under implicit solvent was calculated, and the percentage of charge transfer betweenfragments was calculated based on the atomic charge. The results show that theatomic dipole moment corrected Hirshfeld (ADCH) and Hirshfeld charge methods have the same qualitative results, and the quantitative results are quite different. The calculated results of the charge transfer of S-Met molecular system fragment are basically the same under the implicit solvent H2O and methanol, and the changes of Mayer bond level between the fragments and the other parts of the molecule are basically the same. |
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| Keywords: | methionine atomic charge charge transfer orbital fragment |
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