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CORC

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Simultaneous interactions of amphoteric halogen in XY (X = Cl, Br and Y = F, Cl, Br) with C and O atoms of CO2 in ring-shaped CO2 center dot X(Y)center dot CO2 complexes 期刊论文
COMPUTATIONAL AND THEORETICAL CHEMISTRY, 2016, 卷号: 1076, 页码: 32-41
作者:  Yang, X;  Zhou, PP;  Zhou, DG;  Zheng, PJ;  Dai, Y
收藏  |  浏览/下载：3/0  |  提交时间：2017/01/11
Insights into DFG-in and DFG-out JAK2 binding modes for a rational strategy of type II inhibitors combined computational study 期刊论文
RSC ADVANCES, 2016, 卷号: 6, 期号: 51, 页码: 45540-45552
作者:  Li, JJ;  Tu, J;  Cheng, P;  Zhai, HL;  Zhang, XY
收藏  |  浏览/下载：6/0  |  提交时间：2017/01/11
Mechanisms of water-promoted aryl azide conversion into N-alkylated aniline: Two competitive pathways 期刊论文
COMPUTATIONAL AND THEORETICAL CHEMISTRY, 2015, 卷号: 1070, 页码: 76-81
作者:  Zhou, DG;  Zhou, PP;  Jing, HW
收藏  |  浏览/下载：5/0  |  提交时间：2017/01/11
Structural insights into flavones as protein kinase CK2 inhibitors derived from a combined computational study 期刊论文
RSC ADVANCES, 2015, 卷号: 5, 期号: 1, 页码: 462-476
作者:  Lv, M;  Ma, SY;  Tian, YL;  Zhang, XY;  Zhai, HL
收藏  |  浏览/下载：2/0  |  提交时间：2016/03/29
A novel HBT-based Schiff base for colorimetric detection of aluminum: Synthesis, characterization, spectral and DFT computational studies 期刊论文
SENSORS AND ACTUATORS B-CHEMICAL, 2014, 卷号: 192, 页码: 386-392
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收藏  |  浏览/下载：62/0  |  提交时间：2014/12/05
Interaction of a Schiff-base fluorescent sensor with Al3+: experimental and computational studies 期刊论文
JOURNAL OF COORDINATION CHEMISTRY, 2014, 卷号: 67, 期号: 4
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收藏  |  浏览/下载：3/0  |  提交时间：2014/12/05
Multipolar Electrostatics for Proteins: Atom-Atom Electrostatic Energies in Crambin 期刊论文
JOURNAL OF COMPUTATIONAL CHEMISTRY, 2014, 卷号: 35, 期号: 5, 页码: 343-359
作者:  Yuan, YN;  Mills, MJL;  Popelier, PLA
收藏  |  浏览/下载：7/0  |  提交时间：2016/07/15
Computational Study on the Drug Resistance Mechanism against HCV NS3/4A Protease Inhibitors Vaniprevir and MK-5172 by the Combination Use of Molecular Dynamics Simulation, Residue Interaction Network, and Substrate Envelope Analysis 期刊论文
JOURNAL OF CHEMICAL INFORMATION AND MODELING, 2014, 卷号: 54, 期号: 2
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收藏  |  浏览/下载：3/0  |  提交时间：2014/12/05
Binding mechanism of Orange G to human serum albumin: Saturation transfer difference-NMR, spectroscopic and computational techniques 期刊论文
DYES AND PIGMENTS, 2013, 卷号: 98, 期号: 2
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收藏  |  浏览/下载：64/0  |  提交时间：2014/12/05
Characterization of Zn-Containing Metal-Organic Frameworks by Solid-State 67Zn NMR Spectroscopy and Computational Modeling 期刊论文
CHEMISTRY-A EUROPEAN JOURNAL, 2012, 卷号: 18, 期号: 39
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收藏  |  浏览/下载：3/0  |  提交时间：2014/12/05

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