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