| Vibrational properties of uracil |
| |
| 作者姓名： | WANG Zhiping ZHANG Fengshou ZENG Xianghua ZHOU Hongyu GU Bin CHENG Wei |
| |
| 作者单位： | [1]Key Laboratory of Beam Technology and Material Modification of Ministry of Education, Institute of Low Energy Nuclear Physics, Beijing Normal University, Beijing 100875, China [2]Beijing Radiation Center, Beijing 100875, China [3]College of Physics Science and Technology, Yangzhou University, Yangzhou 225002, China |
| |
| 基金项目： | Acknowledgements This work was supported by the National Natural Science Foundation of China （Grant Nos. 10575012 and 10435020）, the Science Foundation of Beijing, and the Science Foundation of Beijing Normal University. |
| |
| 摘 要： | 1 Introduction Spectroscopic behavior of biological macromole- cules, such as the nucleic acid (NA) bases, contained in non-interacting environments or their solvation, may help us clarify the role of these molecules in biological systems. There are many …
|
| 关 键 词： | 尿嘧啶 振动性能 半经验分子动力学 模型 |
| 文章编号： | 10.1007/s11434-006-2053-9 |
| 收稿时间： | 2005-10-31 |
| 修稿时间： | 2005-10-312006-01-11 |
Vibrational properties of uracil |
| |
| WANG Zhiping ZHANG Fengshou ZENG Xianghua ZHOU Hongyu GU Bin CHENG Wei.Vibrational properties of uracil[J].Chinese Science Bulletin,2006,51(15):1804-1810. |
| |
| Authors: | Zhiping Wang Fengshou Zhang Xianghua Zeng Hongyu Zhou Bin Gu Wei Cheng |
| |
| Institution: | (1) Key Laboratory of Beam Technology and Material Modification of Ministry of Education, Institute of Low Energy Nuclear Physics, Beijing Normal University, Beijing, 100875, China;(2) Beijing Radiation Center, Beijing, 100875, China;(3) College of Physics Science and Technology, Yangzhou University, Yangzhou, 225002, China |
| |
| Abstract: | A semiempirical molecular dynamics model is developed to study the vibrational frequen cies of uracil at very low kinetic temperature by using the Fourier transform of velocity autocorrelation func tion of trajectories of molecular dynamics simulations The finite difference harmonic method is used to as sign the vibrational frequency of each mode. The calculated frequencies are found to be in good agreement with experimental measurements. More over, we make up for the lost vibrational modes in experiments self-consistently. A total of 30 vibrationa modes and their corresponding frequencies are re ported. |
| |
| Keywords: | uracil vibrational property semiempirical molecular dynamics |
| 本文献已被 维普 万方数据 SpringerLink 等数据库收录！ |
| 点击此处可从《中国科学通报(英文版)》浏览原始摘要信息 |
| 点击此处可从《中国科学通报(英文版)》下载免费的PDF全文 |
