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Redox-Induced Configuration Conversion for Thioacetamide Dimer Can Function as a Molecular Switch 期刊论文
Journal of Computational Chemistry: Organic, Inorganic, Physical, Biological, 2010, 卷号: 31, 期号: 14, 页码: 2533-2539
作者:  Liu HY;  Chen XH;  Bu YX
收藏  |  浏览/下载：2/0  |  提交时间：2019/12/26
Molecular Dynamics Simulation Exploration of Cooperative Migration Mechanism of Calcium Ions in Sarcoplasmic Reticulum Ca2+-ATPase 期刊论文
Journal of Computational Chemistry: Organic, Inorganic, Physical, Biological, 2009, 卷号: 30, 期号: 13, 页码: 2136-2145
作者:  Huang, YQ;  Li, HF;  Bu, YX
收藏  |  浏览/下载：4/0  |  提交时间：2019/12/26
Effect of Metal Ions on Radical Type and Proton-Coupled Electron Transfer Channel: sigma-Radical vs pi-Radical and sigma-Channel vs pi-Channel in the Imide Units 期刊论文
Journal of Computational Chemistry: Organic, Inorganic, Physical, Biological, 2009, 卷号: 30, 期号: 16, 页码: 2694-2705
作者:  Chen, XH;  Xing, DX;  Zhang, L;  Cukier, RI;  Bu, YX
收藏  |  浏览/下载：3/0  |  提交时间：2019/12/26
Conformational Transition Pathway in the Allosteric Process of Calcium-Induced Recoverin: Molecular Dynamics Simulations 期刊论文
Journal of Computational Chemistry: Organic, Inorganic, Physical, Biological, 2009, 卷号: 30, 期号: 7, 页码: 1135-1145
作者:  Li, JL;  Geng, CY;  Bu, YX;  Huang, XR;  Sun, CC
收藏  |  浏览/下载：1/0  |  提交时间：2019/12/26
Hetero-Ring-Expansion Design for Adenine-Based DNA Motifs: Evidence from DFT Calculations and Molecular Dynamics Simulations 期刊论文
The journal of physical chemistry, B. Condensed matter, materials, surfaces, interfaces & biophysical, 2009, 卷号: 113, 期号: 13, 页码: 4407-4412
作者:  Han L;  Li HF;  Cukier RI;  Bu YX
收藏  |  浏览/下载：3/0  |  提交时间：2019/12/26
Interaction site preference between carbon nanotube and nifedipine: A combined density functional theory and classical molecular dynamics study 期刊论文
Journal of Molecular Structure. Theochem: Applications of Theoretical Chemistry to Organic, Inorganic and Biological Problems, 2009, 期号: 1, 页码: 163-168
作者:  Liu, HC;  Bu, YX;  Mi, YJ;  Wang, YX
收藏  |  浏览/下载：1/0  |  提交时间：2019/12/26
Investigations of coupling characters in ionic liquids formed between the 1-ethyl-3-methylimidazolium cation and the glycine anion 期刊论文
The journal of physical chemistry, B. Condensed matter, materials, surfaces, interfaces & biophysical, 2008, 卷号: 112, 期号: 16, 页码: 5088-5097
作者:  Mou ZX;  Li P;  Bu YX;  Wang WH;  Shi JY
收藏  |  浏览/下载：5/0  |  提交时间：2019/12/26
Theoretical studies on the coupling interactions and self-exchange reaction mechanisms in the complexes of NO with ONH and NOH 期刊论文
Journal of theoretical & computational chemistry, 2008, 卷号: 7, 期号: 3, 页码: 435-446
作者:  Li P;  Xie XY;  Bu YX;  Wang WH;  Wang NN
收藏  |  浏览/下载：2/0  |  提交时间：2019/12/26
Lsomerization of HNO to HON in the singlet state assisted by amino acid residues and/or water molecules 期刊论文
International Journal of Quantum Chemistry, 2008, 卷号: 108, 期号: 7, 页码: 1246-1256
作者:  Shi JY;  Li P;  Bu YX;  Wang WH;  Mou ZX
收藏  |  浏览/下载：2/0  |  提交时间：2019/12/26
Solvation of excess electrons in LiF ionic pair matrix: Evidence for a solvated dielectron from ab initio molecular dynamics simulations and calculations 期刊论文
The journal of physical chemistry, B. Condensed matter, materials, surfaces, interfaces & biophysical, 2008, 卷号: 112, 期号: 12, 页码: 3767-3772
作者:  Zhang L;  Yan S;  Cukier RI;  Bu YX
收藏  |  浏览/下载：2/0  |  提交时间：2019/12/26

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