化学信息学实验室
2018年发表的部分论文目录
2019
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2018
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2017
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2016
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2015
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2014
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2013
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2012
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2011
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2010
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2009
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2008
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2007
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2006
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2005
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2004
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2003
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2002
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2001
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2000
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1999
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1998
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1997
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1996
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1995
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Books
2018
[1] |
Cuicui Wang, Wensheng Cai, Xueguang Shao |
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Experimental and chemometric optimization to enhance the performance of near-infrared diffuse reflectance spectroscopy |
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Analytical Letters, 2018, 51(4): 537-546 |
[2] |
Haohao Fu, James C. Gumbart, Haochuan Chen, Xueguang Shao, Wensheng Cai, Christophe Chipot |
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BFEE: A User-Friendly Graphical Interface Facilitating Absolute Binding Free-Energy Calculations |
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Journal of Chemical Information and Modeling, 2018, 58(3): 556-560 |
[3] |
Dan Cheng, Wensheng Cai, Xueguang Shao |
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Understanding the Interaction Between Oligopeptide and Water in Aqueous Solution Using Temperature-Dependent Near-Infrared Spectroscopy |
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Applied spectroscopy, 2018, 72(9) : 1354-1361 |
[4] |
Shuangli Du, Haohao Fu, Xueguang Shao, Christophe Chipot, Wensheng Cai |
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Water-Controlled Switching in Rotaxanes |
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Journal of Physical Chemistry C, 2018, 122(16) : 9229-9234 |
[5] |
Xueguang Shao, Xiaoyu Cui, Xiaoming Yu, Wensheng Cai |
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Mutual factor analysis for quantitative analysis by temperature dependent near infrared spectra |
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Talanta, 2018, 183: 142–148 |
[6] |
Haochuan Chen, Haohao Fu, Xueguang Shao, Christophe Chipot, Wensheng Cai |
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ELF: An extended-lagrangian free energy calculation module for multiple molecular dynamics engines |
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Journal of Chemical Information and Modeling, 2018, 58(7): 1315-1318 |
[7] |
朱雪薇 崔晓宇 蔡文生 邵学广 |
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温控近红外光谱用于胺类化合物氢键相互作用研究 |
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化学学报, 2018, 76(4) : 298-302 |
[8] |
Li Ma, Xiaoyu Cui, Wensheng Cai, Xueguang Shao |
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Understanding the function of water during the gelation of globular proteins by temperature-dependent near infrared spectroscopy |
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Physical Chemistry Chemical Physics, 2018, 20(30) : 20132-20140 |
[9] |
Haohao Fu, Hong Zhang, Haochuan Chen, Xueguang Shao, Christophe Chipot, Wensheng Cai |
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Zooming across the free-energy landscape: shaving barriers, and flooding valleys |
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Journal of Physical Chemistry Letters, 2018, 9(16) : 4738-4745 |
[10] |
陈淏川, 付浩浩, 邵学广, 蔡文生 |
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重要性采样方法与自由能计算 |
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化学进展,2018, 30(7) : 921-931 |
[11] |
Hong Zhang, Haohao Fu, Xueguang Shao, Christophe Chipot, Antonio Monari, Francois Dehez, Wensheng Cai |
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Conformational changes of DNA induced by a trans-azobenzene derivative via non-covalent interactions |
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Physical Chemistry Chemical Physics, 2018, 20(35) : 22645-22651 |
[12] |
Jin Zhang, Xiaoyu Cui, Wensheng Cai, Xueguang Shao |
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Combination of heuristic optimal partner bands for variable selection in near-infrared spectral analysis |
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Journal of Chemometrics, 2018, 32(11): e2971 (DOI: 10.1002/cem.2971) |
[13] |
Xiaoyu Cui, Jin Zhang, Wensheng Cai, Xueguang Shao |
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Selecting temperature-dependent variables in near-infrared spectra for aquaphotomics |
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Chemometrics and Intelligent Laboratory Systems, 2018, 183: 23-28 |
[14] |
Jin Zhang, Xiaoyu Cui, Wensheng Cai, Xueguang Shao |
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Modified linear model correction: A calibration transfer method without standard samples |
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NIR news, 2018, 29(8): 24–27 |
[15] |
张宏, 蔡文生, 邵学广 |
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不同力场对B-DNA 到A-DNA构型转变的影响 |
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高等学校化学学报, 2018, 39(6): 1205-1211 |