适用于若干生物大分子体系的紧束缚方法研究

20873075
2008
B0301.化学理论与方法
刘成卜
面上项目
教授
山东大学
33万元
迁移积分;元激发;在位能;紧束缚方法;生物大分子
2009-01-01到2011-12-31
  • 中英文摘要
  • 结题摘要
  • 结题报告
  • 项目成果
  • 项目参与人
查看更多信息请先登录或注册
查看更多信息请先登录或注册
查看更多信息请先登录或注册
重置
序号 标题 类型 作者
1 Tight-binding model method and its applications in DNA molecules 期刊论文 S. Yuan|C. Liu|D. Zhang|Y. Liu|P. Cui|B. Li|J. Gao|
2 Adsorption of histidine and histidine-containing peptides on Au(111): A molecular dynamics study 期刊论文 C.-B. Liu|Z. Xu, S.-L. Yuan, H. Yan|
3 Mechanism of N(2)O Formation During NO Reduction on the Au(111) Surface 期刊论文 C. Liu|Z. Yu|Y. Wang| D. Zhang|
4 A Density Functional Theory Study of the Water-Gas Shift Reaction Promoted by Neutral, Anionic, and Cationic Gold Dimers 期刊论文 Y. Wang|R. Zhu|C. Zhang|C. Liu| D. Zhang|
5 3D-QSAR Studies on C24-Monoalkylated Vitamin D(3) 26,23-Lactones and their C2 alpha-Modified Derivatives with Inhibitory Activity to Vitamin D Receptor 期刊论文 Q. Hou|C. Liu|Y. Liu|L. Dong|X. Cheng|J. Wang|K. Tang|
6 Delocalization and electron transfer in polypeptides with different secondary structures 期刊论文 W. Yefei|L. Chengbu|
7 Polaron transport between DNA segments: annihilating and creating 期刊论文 L. Chengbu|Z. Guiqing, C. Peng, W. Jian|
8 Theoretical Investigation on Triagonal Symmetry Copper Trimers: Magneto-Structural Correlation and Spin Frustration 期刊论文 Y. Zhang-Yu|W. Li-Li|S. You-Min|L. Cheng-Bu|Q. Zhong-Nan|
9 Insights into the control of magnetic coupling in the Mn4III complex: from ferromagnetic to antiferromagnetic 期刊论文 C.-B. Liu|X.-J. Lin| Y.-M. Sun|J. Gao|L.-L. Wang|
10 Electron Delocalization and Charge Transfer in Polypeptide Chains 期刊论文 L. Cheng-Bu|W. Ye-Fei, Y. Zhang-Yu, W. Jian|
11 DFT study of the interactions of 2-chlorophenol/2-chlorophenoxy radical with the (6, 0) single-walled ZnO nanotubes with and without an oxygen vacancy 期刊论文 Z. Dongju|L. Chengbu|S. Ke|
12 STUDY ON THE INTERACTIONS OF Smac MIMETICS WITH XIAP-BIR3 DOMAIN BY DOCKING AND MOLECULAR DYNAMICS SIMULATIONS 期刊论文 Z. Wang|C. Liu| Y. Liu|R. Zhang|B. Ling|
13 Magnetic exchange behavior of a long-range Cu(II) system through the diamagnetic Cu(2)(I) unit bridge: A DFT study 期刊论文 Y.-M. Sun|Z.-J. Cui| L.-L. Wang|Y.-S. Ma|C.-B. Liu|
14 Delocalization and electron transfer in polypeptides with different secondary structures 期刊论文 W. Yefei|L. Chengbu|
15 Validating a new proton shuttle reaction pathway for formation of the peptide bond in ribosomes: A theoretical investigation 期刊论文 J. Gao| Y. Liu|C. Liu|Q. Wang|
16 Tight-binding model method and its applications in DNA molecules 期刊论文 S. Yuan|C. Liu|D. Zhang|Y. Liu|P. Cui|B. Li|J. Gao|
17 Selective deposition of organic molecules onto different densely packed self-assembled monolayers: A molecular dynamics study 期刊论文 S. Yuan|C. Liu|Z. Xu|L. Chi|M. Hirtz|
18 QM/MM Study on the Reaction Mechanism of O6-Alkylguanine−DNA Alkyltransferase 期刊论文 Y. Liu|C. Liu|J. Gao|Q. Hou|L. Du|
19 Theoretical studies on the glucosidation mechanism of 6-(4-halophenyl)-3(2H)-pyridazinone 期刊论文 C. Liu|Y. Liu|X. Cao, |
20 Structural fluctuation effect on the polaron in DNA 期刊论文 Z. Guiqing, C. Peng, W. Jian|L. Chengbu|
21 Theoretical study of NO adsorption ongopd surfaces 期刊论文 L. Chengbu|W. Yingying|Z. Dongju|
22 Electron transfers in proteins: investigations with a modified through-bond coupling model 期刊论文 G. Yang|C.-B. Liu|Y.-F. Wang|
23 DFT-BS study on the magnetic coupling interaction in a series of (R-Bpmp)Mn(2)(II)(mu-OAc)(2) complexes 期刊论文 C.-B. Liu|L.-L. Wang, Y.-M. Sun, X.-J. Lin|
24 A Density Functional Theory Study on the Ring-Opening Polymerization of D-Lactide Catalyzed by a Bifunctional-Thiourea Catalyst 期刊论文 D.-J. Zhang|R.-X. Wang|R.-X. Zhu, , |C.-B. Liu|
25 Theoretical Study for Pyridinium-Based Ionic Liquid Ethylpyridinium Trifluoroacetate: Synthesis Mechanism,Electronic Structure, and Catalytic Reactivity 期刊论文 Xueying Zhu|Dongju Zhang|Chengbu Liu|Peng Cui|
26 Theoretical studies on the interactions of XIAP-BIR3 domain with bicyclic and tricyclic core monovalent Smac mimetics 期刊论文 R. Zhang|C. Liu|B. Ling|Y. Liu|L. Dong|Z. Wang|
27 Theoretical studies on the glucosidation mechanism of 6-(4-halophenyl)-3(2H)-pyridazinone 期刊论文 C. Liu|Y. Liu|X. Cao, |
查看更多信息请先登录或注册

相关项目

趋势报告

经验分享