化学信息学实验室
2018年发表的部分论文目录

2018 | 2017 | 2016 | 2015 | 2014 | 2013 | 2012 | 2011 | 2010 | 2009 | 2008 | 2007 | 2006 | 2005 | 2004 | 2003 | 2002 | 2001 | 2000 | 1999 | 1998 | 1997 | 1996 | 1995 | Books


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]

朱雪薇 崔晓宇 蔡文生 邵学广

 

温控近红外光谱用于胺类化合物氢键相互作用研究

 

化学学报, 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]

陈淏川, 付浩浩, 邵学广, 蔡文生

 

重要性采样方法与自由能计算

 

化学进展,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