化学信息学实验室
2018年发表的部分论文目录
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2018
| [1] | Cuicui Wang, Wensheng Cai, Xueguang Shao |
| Experimental and chemometric optimization to enhance the performance of near-infrared diffuse reflectance spectroscopy | |
| Analytical Letters, 2018, 51(4): 537-546 | |
| [2] | Haohao Fu, James C. Gumbart, Haochuan Chen, Xueguang Shao, Wensheng Cai, Christophe Chipot |
| BFEE: A User-Friendly Graphical Interface Facilitating Absolute Binding Free-Energy Calculations | |
| Journal of Chemical Information and Modeling, 2018, 58(3): 556-560 | |
| [3] | Dan Cheng, Wensheng Cai, Xueguang Shao |
| Understanding the Interaction Between Oligopeptide and Water in Aqueous Solution Using Temperature-Dependent Near-Infrared Spectroscopy | |
| Applied spectroscopy, 2018, 72(9) : 1354-1361 | |
| [4] | Shuangli Du, Haohao Fu, Xueguang Shao, Christophe Chipot, Wensheng Cai |
| Water-Controlled Switching in Rotaxanes | |
| Journal of Physical Chemistry C, 2018, 122(16) : 9229-9234 | |
| [5] | Xueguang Shao, Xiaoyu Cui, Xiaoming Yu, Wensheng Cai |
| Mutual factor analysis for quantitative analysis by temperature dependent near infrared spectra | |
| Talanta, 2018, 183: 142-148 | |
| [6] | Haochuan Chen, Haohao Fu, Xueguang Shao, Christophe Chipot, Wensheng Cai |
| ELF: An extended-lagrangian free energy calculation module for multiple molecular dynamics engines | |
| Journal of Chemical Information and Modeling, 2018, 58(7): 1315-1318 | |
| [7] | Xuewei Zhu, Xiaoyu Cui, Wensheng Cai, Xueguang Shao |
| Temperature dependent near infrared spectroscopy for understanding the hydrogen bonding of amines | |
| Acta Chimica Sinica, 2018, 76(4) : 298-302 | |
| [8] | Li Ma, Xiaoyu Cui, Wensheng Cai, Xueguang Shao |
| Understanding the function of water during the gelation of globular proteins by temperature-dependent near infrared spectroscopy | |
| Physical Chemistry Chemical Physics, 2018, 20(30) : 20132-20140 | |
| [9] | Haohao Fu, Hong Zhang, Haochuan Chen, Xueguang Shao, Christophe Chipot, Wensheng Cai |
| Zooming across the free-energy landscape: shaving barriers, and flooding valleys | |
| Journal of Physical Chemistry Letters, 2018, 9(16) : 4738-4745 | |
| [10] | Haochuan Chen, Haohao Fu, Xueguang Shao, Wensheng Cai |
| Importance sampling methods and free energy calculations | |
| Progress in Chemistry, 2018, 30(7) : 921-931 | |
| [11] | Hong Zhang, Haohao Fu, Xueguang Shao, Christophe Chipot, Antonio Monari, Francois Dehez, Wensheng Cai |
| Conformational changes of DNA induced by a trans-azobenzene derivative via non-covalent interactions | |
| Physical Chemistry Chemical Physics, 2018, 20(35) : 22645-22651 | |
| [12] | Jin Zhang, Xiaoyu Cui, Wensheng Cai, Xueguang Shao |
| Combination of heuristic optimal partner bands for variable selection in near-infrared spectral analysis | |
| Journal of Chemometrics, 2018, 32(11): e2971 (DOI: 10.1002/cem.2971) | |
| [13] | Xiaoyu Cui, Jin Zhang, Wensheng Cai, Xueguang Shao |
| Selecting temperature-dependent variables in near-infrared spectra for aquaphotomics | |
| Chemometrics and Intelligent Laboratory Systems, 2018, 183: 23-28 | |
| [14] | Jin Zhang, Xiaoyu Cui, Wensheng Cai, Xueguang Shao |
| Modified linear model correction: A calibration transfer method without standard samples | |
| NIR news, 2018, 29(8): 24-27 | |
| [15] | Hong Zhang, Wensheng Cai, Xueguang Shao |
| Advances in computer simulation of drug-DNA interactions | |
| SCIENTIA SINICA Chimica, 2018, 48(12): 1499-1514 |