《氣溶膠表面化學反應的理論模擬研究》是高毅勤為項目負責人，北京大學為依託單位的面上項目。
基本介紹
- 中文名：氣溶膠表面化學反應的理論模擬研究
- 項目類別：面上項目
- 項目負責人 ：高毅勤
- 依託單位 ：北京大學
科研成果,項目摘要,
科研成果
序號 | 標題 | 類型 | 作者 |
|---|---|---|---|
1 | Role of Conformational Fluctuations of Protein toward Methylation in DNA by Cytosine-5-methyltransferase | 期刊論文 | Mondal Manas(#); Yang Ying; Yang Lijiang; Yang Weitao; Gao Yi Qin(*) |
2 | Unnatural cytosine bases recognized as thymines by DNA polymerases via the formation of the Watson-Crick geometry | 期刊論文 | Hu Zeng(#); Manas Mondal(#); Ruyi Song(#); Jun Zhang; Bo Xia; Menghao Liu; Chenxu Zhu; Bo He; Yi Qin Gao(*); Chengqi Yi(*) |
3 | Molecular dynamics simulation, ab initio calculation, and size-selected anion photoelectron spectroscopy study of initial hydration processes of calcium chloride | 期刊論文 | He, Zhili(#); Feng, Gang; Yang, Bin; Yang, Lijiang; Liu, Cheng Wen; Xu, Hong Guang; Xu, Xi Ling; Zheng, Wei Jun(*); Gao, Yi Qin(*) |
4 | Structure of water confined between two parallel graphene plates | 期刊論文 | Cai, Xiaoxia(#); Xie, Wen Jun; Yang, Ying; Long, Zhuoran; Zhang, Jun; Qiao, Zhuoran; Yang, Lijiang; Gao, Yi Qin(*) |
5 | Microscopic Insight into the Protein Denaturation Action of Urea and Its Methyl Derivatives | 期刊論文 | Ding, Bei(#); Yang, Lijiang; Mukherjee, Debopreeti; Chen, Jianxin; Gao, Yiqin(*); Gai, Feng(*) |
6 | Structural properties and influence of solvent on the stability of telomeric four-stranded i-motif DNA | 期刊論文 | Mondal, Manas(#); Bhattacharyya, Dhananjay; Gao, Yi Qin(*) |
7 | Emergence of Solvent-Separated Na+-Cl- Ion Pair in Salt Water: Photoelectron Spectroscopy and Theoretical Calculations. | 期刊論文 | Hou, Gao-Lei(#); Liu, Cheng-Wen; Li, Ren-Zhong; Xu, Hong-Guang; Gao, Yi Qin(*); Zheng, Wei-Jun(*) |
8 | From 1D sequence to 3D chromatin dynamics and cellular functions: a phase separation perspective | 期刊論文 | Liu Sirui(#); Zhang Ling; Quan Hui; Tian Hao; Meng Luming; Yang Lijiang; Feng Huajie; Gao Yi Qin(*) |
9 | DNA Methylation Landscape Reflects the Spatial Organization of Chromatin in Different Cells | 期刊論文 | Zhang Ling(#); Xie Wen Jun; Liu Sirui; Meng Luming; Gu Chan; Gao Yi Qin(*) |
10 | Single Mutations Reshape the Structural Correlation Network of the DMXAA-Human STING Complex | 期刊論文 | Che Xing(#); Du Xiao Xia; Cai Xiaoxia; Zhang Jun; Xie Wen Jun; Long Zhuoran; Ye Zhao Yang; Zhang Heng; Yang Lijiang; Su Xiao Dong(*); Gao Yi Qin(*) |
11 | Ice Nucleation of Confined Monolayer Water Conforms to Classical Nucleation Theory | 期刊論文 | Qiao, Zhuoran(#); Zhao, Yuheng; Gao, Yi Qin(*) |
12 | 基於鹵鍵的謝爾賓斯基三角分形自組裝的模擬研究(英文) | 期刊論文 | 張珍(#); 謝文俊; 楊奕; 孫耿; 高毅勤(*) |
13 | Molecular Dynamic Simulations of the Effects of Trimethylamine-N-oxide/Urea Mixture on the Hydration of Single-Walled Carbon Nanotube Interiors | 期刊論文 | Yang Li-Jiang(#); Gao Yi-Qin(*) |
14 | Rich Dynamics Underlying Solution Reactions Revealed by Sampling and Data Mining of Reactive Trajectories | 期刊論文 | Zhang Jun(#); Zhang Zhen; Yang Yi Isaac; Liu Sirui; Yang Lijiang(*); Gao Yi Qin(*) |
15 | CDNs-STING Interaction Mechanism Investigations and Instructions on Design of CDN-Derivatives | 期刊論文 | Che Xing(#); Zhang Jun; Quan Hui; Yang Lijiang(*); Gao Yi Qin(*) |
16 | Structural Modeling of Chromatin Integrates Genome Features and Reveals Chromosome Folding Principle | 期刊論文 | Wen Jun Xie(#); Luming Meng; Sirui Liu; Ling Zhang; Xiaoxia Cai; Yi Qin Gao(*) |
17 | The effect of hydration number on the interfacial transport of sodium ions | 期刊論文 | Peng Jinbo(#); Cao Duanyun; He Zhili; Guo Jing; Hapala Prokop; Ma Runze; Cheng Bowei; Chen Ji; Xie Wen Jun; Li Xin Zheng; Jelinek Pavel; Xu Li Mei(*); Gao Yi Qin(*); Wang En Ge(*); Jiang Ying(*) |
18 | Dynamic Electric Field Complicates Chemical Reactions in Solutions | 期刊論文 | Lei, Yao Kun(#); Zhang, Jun; Zhang, Zhen; Gao, Yi Qin(*) |
19 | Tautomerization-dependent recognition and excision of oxidation damage in base-excision DNA repair | 期刊論文 | Zhu, Chenxu(#); Lu, Lining; Zhang, Jun; Yue, Zongwei; Song, Jinghui; Zong, Shuai; Liu, Menghao; Stovicek, Olivia; Gao, Yi Qin(*); Yi, Chengqi(*) |
20 | Interlayer hopping dynamics of bilayer water confined between graphene sheets | 期刊論文 | Qiao, Zhuoran(#); Xie, Wen Jun; Cai, Xiaoxia; Gao, Yi Qin(*) |
21 | Deep Representation Learning for Complex Free-Energy Landscapes | 期刊論文 | Zhang, Jun(#); Lei, Yao Kun; Che, Xing; Zhang, Zhen; Yang, Yi Isaac(*); Gao, Yi Qin(*) |
22 | Structural Flexibility and Conformation Features of Cyclic Dinucleotides in Aqueous Solutions. | 期刊論文 | Che, Xing(#); Zhang, Jun; Zhu, Yanyu; Yang, Lijiang; Quan, Hui; Gao, Yi Qin(*) |
23 | Hydration of potassium iodide dimer studied by photoelectron spectroscopy and ab initio calculations | 期刊論文 | Li, Ren-Zhong(#); Zeng, Zhen; Hou, Gao-Lei; Xu, Hong-Guang; Zhao, Xiang(*); Gao, Yi Qin(*); Zheng, Wei-Jun(*) |
24 | Enhanced sampling in molecular dynamics | 期刊論文 | Yang, Yi Isaac(#); Shao, Qiang; Zhang, Jun; Yang, Lijiang; Gao, Yi Qin(*) |
項目摘要
界面反應在諸多與化學、生命科學、環境科學相關的過程中至關重要，其研究一直備受關注，特別是在當前大面積長時間的霧霾天氣嚴重危害人類健康和社會發展的情況下，氣溶膠表面的化學反應機理越來越引起人們的重視。本研究項目首先通過結合溫度積分增強抽樣方法和量子化學計算方法，發展出適用於研究表面化學反應的高效分子模擬方法，在此基礎上重點研究兩類重要的氣-液界面的化學反應的機理：醛類化合物的氧化反應和胺基酸的縮合反應。最後，我們也重點對與霧霾等現實污染問題緊密相關的氣溶膠在炭黑表面的反應與聚集進行探索性研究。
