A Publication List of the Laboratory Since 1995

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2022

[1] Haohao Fu, Xueguang Shao, Wensheng Cai
Computer-aided design of molecular machines: techniques, paradigms and difficulties
Physical Chemistry Chemical Physics, 2022, 24, 1286–1299
[2] Haochuan Chen, Han Liu, Heying Feng, Haohao Fu, Wensheng Cai, Xueguang Shao, and Christophe Chipot
MLCV: Bridging Machine-Learning-Based Dimensionality Reduction and Free-Energy Calculation
Journal of Chemical Information and Modeling, 2022, 62, 1–8
[3] Haihui Du, Ke Wang, Tianjiang Sun, Jinqiang Shi, Xunzhu Zhou, Wensheng Cai, Zhanliang Tao
Improving zinc anode reversibility by hydrogen bond in hybrid aqueous electrolyte
Chemical Engineering Journal, 2022, 427, 131705.
[4] Tao Su, Yan Sun, Li Han, Wensheng Cai, Xueguang Shao
Revealing the interactions of water with cryoprotectant and protein by near–infrared spectroscopy
Spectrochimica Acta, Part A, 2022, 266, 120417.
[5] Shiying Wang, Mian Wang, Li Han, Yan Sun, Wensheng Cai, Xueguang Shao
Insight into the stability of protein in confined environment through analyzing the structure of water by temperature-dependent nearinfrared spectroscopy
Spectrochimica Acta, Part A, 2022, 267, 120581.
[6] Mengyao Miao, Xueguang Shao, Wensheng Cai
Conformational Change from U- to I?Shape of Ion Transporters Facilitates K+ Transport across Lipid Bilayers
Journal of Physical Chemistry B 2022, 126, 1520?1528
[7] Haochuan Chen, Dylan Ogden, Shashank Pant, Wensheng Cai, Emad Tajkhorshid, Mahmoud Moradi, Beno?t Roux, and Christophe Chipot
Companion Guide to the String Method with Swarms of Trajectories: Characterization, Performance, and Pitfalls
Journal of Chemical Theory and Computation 2022, 18, 3, 1406–1422
[8] Yan Sun, Wensheng Cai, Xueguang Shao
Chemometrics: An Excavator in Temperature-Dependent Near-Infrared Spectroscopy
Molecules 2022, 27, 452
[9] Haohao Fu, Haochuan Chen, Marharyta Blazhynska, Emma Goulard Coderc de Lacam, Florence Szczepaniak, Anna Pavlova, Xueguang Shao, James C. Gumbart, Fran?ois Dehez, Beno?t Roux, Wensheng Cai, Christophe Chipot
Accurate determination of protein:ligand standard binding free energies from molecular dynamics simulations
Nature Protocols, DOI: 10.1038/s41596-021-00676-1
[10] Shaoli Cui, Weijia Zhang, Xueguang Shao, and Wensheng Cai
Hyperactive Antifreeze Proteins Promote Ice Growth before Binding to It
Journal of Chemical Information and Modeling 2022, https://doi.org/10.1021/acs.jcim.1c00915
[11] Zhiyou Zong, Scott Mazurkewich, Caroline S. Pereira, Haohao Fu, Wensheng Cai, Xueguang Shao, Munir S. Skaf, Johan Larsbrink, Leila Lo Leggio
Mechanism and biomass association of glucuronoyl esterase: an α/β hydrolase with potential in biomass conversion
Nature Communication 2022, 13, 1449
[12] Shaoli Cui, Weijia Zhang, Xueguang Shao, Wensheng Cai
Do Antifreeze Proteins Generally Possess the Potential to Promote Ice Growth?
Physical Chemistry Chemical Physics, 2022, doi: 10.1039/D1CP05431G