A Publication List of the Laboratory Since 1995

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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 Chemistry2018, 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

 

Effect of different force fields on B-DNA to A-DNA conversion

 

Chemical Journal of Chinese Universities-Chinese, 2018, 39(6): 1205-1211