A Publication List of the Laboratory Since 1995

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2020

[1] Hong Zhang, Xueguang Shao, Francois Dehez, Wensheng Cai, Christophe Chipot
Modulation of Membrane Permeability by Carbon Dioxide
Journal of Computational Chemistry, 2020, 41: 421-426
[2] Shuangli Du, Han Liu, Xueguang Shao, Christophe Chipot, Wensheng Cai
Free-Energy Landscape of Stepwise, Directional Motion in Multiple Molecular Switches
Journal of Physical Chemistry C, 2020, 124: 6448-6453
[3] Heying Feng, Haohao Fu, Xueguang Shao, Wensheng Cai
Insights into directional movement in molecular machines from free-energy calculations
Physical Chemistry Chemical Physics, 2020, 22: 7888-7893
[4] Yan Sun, Li Ma, Wensheng Cai, Xueguang Shao
Interaction between tau and water during the induced aggregation revealed by near-infrared spectroscopy
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 2020, 230: 118046
[5] Yan Sun, Xiaoyu Cui, Wensheng Cai, Xueguang Shao
Understanding the complexity of the structures in alcohol solutions by temperaturedependent nearinfrared spectroscopy
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 2020, 229: 117864
[6] Li Han, Xiaoyu Cui, Wensheng Cai, Xueguang Shao
Threelevel simultaneous component analysis for analyzing the nearinfrared spectra of aqueous solutions under multiple perturbations
Talanta, 2020, 217: 121036
[7] Mingyuan Wang, Xiaoyu Cui, Wensheng Cai, Xueguang Shao
Temperature-Dependent Near-Infrared Spectroscopy for Sensitive Detection of Glucose
Acta Chimica Sinica, 2020, 78(2): 125-129
[8] Haohao Fu, Haochuan Chen, Xin'ao Wang, Hao Chai, Xueguang Shao, Wensheng Cai, Christophe Chipot
Finding an Optimal Pathway on a Multidimensional Free-Energy Landscape
Journal of Chemical Information and Modeling,2020, 60: 5366-5374
[9] Han Liu, Haohao Fu, Xueguang Shao, Wensheng Cai, Christophe Chipot
Accurate Description of Cation-pi Interactions in Proteins with a Nonpolarizable Force Field at No Additional Cost
Journal of Chemical Theory and Computation,2020, 16: 6397-6407
[10] Hongtao Zhao, Yan Sun, Yichang Guo, Wensheng Cai, Xueguang Shao
Near infrared spectroscopy for low-temperature water structure analysis
Chemical Journal of Chinese Universities, 2020, 41: 1968-1974
[11] Yichang Guo, Haohao Fu, Xueguang Shao, Wensheng Cai
Unveiling the Hidden Movements in the Shuttling of Rotaxanes
Journal of Chemical Information and Modeling, 2020, 60: 5301-5307
[12] Haochuan Chen, Julio DC Maia, Brian K Radak, David J Hardy, Wensheng Cai, Christophe Chipot, Emad Tajkhorshid
Boosting Free-Energy Perturbation Calculations with GPU-Accelerated NAMD
Chemical Research in Chinese Universities, 2020, 36: 748-754
[13] Eleftherios Zarkadas, Hong Zhang, Wensheng Cai, Gregory Effantin, Jonathan Perot, Jacques Neyton, Christophe Chipot, Guy Schoehn, Francoid Dehez, Hugues Nury
The Binding of Palonosetron and Other Antiemetic Drugs to the Serotonin 5-HT3 Receptor
Structure, 2020, 28: 1131-1140
[14] Cai Zhang, Xiaoyu Cui, Jie Yang, Xueguang Shao, Yuying Zhang, Dingbin Liu
Stimulus-responsive surface-enhanced Raman scattering: a "Trojan horse" strategy for precision molecular diagnosis of cancer
Chemical Science, 2020, 11: 6111-6120
[15] Jiahua Tan, Yan Sun, Li Ma, Heying Feng, Yichang Guo, Wensheng Cai, Xueguang Shao
Knowledge-based genetic algorithm for resolving the near-infrared spectrum and understanding the water structures in aqueous solution
Chemometrics and Intelligent Laboratory Systems, 2020, 206: 104150
[16] Yan Sun, Li Ma, Li Wang, Xuewei Zhu, Wensheng Cai, Xueguang Shao
Understanding the role of water in the aggregation of proteins and polymers in aqueous solution using near-infrared spectroscopy
NIR news, 2020, 31: 21-24
[17] Yan Sun, Wensheng Cai, Xueguang Shao
Water as a spectroscopic probe for detection of structural analysis
Journal of Instrumentation Analysis, 2020, 39: 1204-1208