2022

[474] Haohao Fu, Xueguang Shao, Wensheng Cai
Computer-aided design of molecular machines: techniques, paradigms and difficulties
Physical Chemistry Chemical Physics, 2022, 24, 1286–1299
[475] 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
[476] 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.
[477] 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.
[478] 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.
[479] 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
[480] 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
[481] Yan Sun, Wensheng Cai, Xueguang Shao
Chemometrics: An Excavator in Temperature-Dependent Near-Infrared Spectroscopy
Molecules 2022, 27, 452
[482] 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, 2022, 17, 11141141
[483] 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, 62, 51655174
[484] 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
[485] Shaoli Cui, Weijia Zhang, Xueguang Shao, Wensheng Cai
Do Antifreeze Proteins Generally Possess the Potential to Promote Ice Growth?
Physical Chemistry Chemical Physics, 2022, 62, 51655174
[486] Mian Wang, Yan Sun, Chaoshu Duan, Wensheng Cai, Xueguang Shao
Investigating the water structures in reverse micelles by temperature-dependent near infrared spectroscopy combined with independent component analysis
Journal of Near Infrared Spectroscopy, 2022, 30, 154-159.
[487] Mian Wang, Wensheng Cai, Xueguang Shao
Resolving near-infrared spectra by generalized window factor analysis for understanding interactions in aqueous solution
Analytical Letters, 2022, 56, 2226-2236
[488] Mian Wang, Hongle An, Wensheng Cai, Xueguang Shao
Wavelet transform makes water an outstanding near-infrared spectroscopic probe
Chemosensors, 2022, 11: 37
[489] Chaoshu Duan, Xuyang Liu, Wensheng Cai, Xueguang Shao
Spectral Encoder to Extract the Features of Near-Infrared Spectra for Multivariate Calibration
Journal of Chemical Information and Modeling, 2022, 62, 3695-3703.
[490] Li Han, Yan Sun, Shiying Wang, Tao Su, Wensheng Cai, Xueguang Shao
Understanding the water structures by near‐infrared and Raman spectroscopy
Journal of Raman Spectroscopy, 2022, 53(10): 1686-1693.
[491] Li Han, Yan Sun, Yan Wang, Haohao Fu, Chaoshu Duan, Mian Wang, Wensheng Cai, Xueguang Shao
Ultra-high resolution near-infrared spectrum by wavelet packet transform revealing the hydrogen bond interactions
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 2023, 289: 122233.
[492] Xia Xu, Li Han, Zhen Zheng, Rui Zhao, Lingjun Li, Xueguang Shao, and Gongyu Li
Composite Multidimensional Ion Mobility-Mass Spectrometry for Improved Differentiation of Stereochemical Modifications
Analytical Chemistry 2023, 95, 2221–2228.
[493] Xuyang Liu, Chaoshu Duan, Wensheng Cai, Xueguang Shao
Explainable Deep Learning in Spectral and Medical Image Analysis
Progress in Chemistry, 2022, 34, 2561-2572
[494] Han Liu, Haohao Fu, Christophe Chipot, Xueguang Shao, and Wensheng Cai
Accurate Description of Solvent-Exposed Salt Bridges with a Non-polarizable Force Field Incorporating Solvent Effects
Journal of Chemical Information and Modeling, 2022, 62, 38633873
[495] Huaxin Zhou, Haohao Fu, Han Liu, Xueguang Shao and Wensheng Cai
Uncovering the Mechanism of Drug Resistance Caused by the T790M Mutation in EGFR Kinase From Absolute Binding Free Energy Calculations
Frontiers in Molecular Biosciences, 2022, 9, 922839.
[496] Ke Wang, Xueguang Shao, and Wensheng Cai
Binding Models of A42 Peptide with Membranes Explored by Molecular Simulations
Journal of Chemical Information and Modeling, 2022, 62, 24, 64826493
[497] Chongwen Xiong, Biao Ma, Teng Qiu, Xiaoyu Li, Xueguang Shao and Longhai Guo
In situ insight into the self-assembly evolution of ABA-type block copolymers in water during the gelation process using infrared spectroscopy and near-infrared spectroscopy
Phys. Chem. Chem. Phys., 2022, 24(28), 1700417013
[498] Shaoli Cui, Weijia Zhang, Xueguang Shao, Wensheng Cai
Revealing the Effect of Threonine on the Binding Ability of Antifreeze Proteins with Ice Crystals by Free-energy Calculations
Chem. J. Chinese Universities, 2022, 43(3), 20210838
[499] Biao Ma, Wensheng Cai, Xueguang Shao
Analyzing the Water Confined in Hydrogel Using Near-Infrared Spectroscopy
App. Spec. 2022, 7(6), 773-782
[500] Xuehui Sun, Bing Zhao, Zhen Luo, Peijian Sun, Bing Peng, Cong Nie, Xueguang Shao
Design and Application of the Discrimination Filter for Near-Infrared Spectroscopic Analysis
Spectrosc Spect Anal. 2022, 42(2), 399-404
[501] Haohao Fu, Yan Zhou, Xiang Jing, Xueguang Shao, Wensheng Cai
Meta-Analysis Reveals That Absolute Binding Free-Energy Calculations Approach Chemical Accuracy
J. Med. Chem. 2022, 65(19), 12970?12978
[502] Weijia Zhang, Han Liu, Haohao Fu, Xueguang Shao, Wensheng Cai
Revealing the Mechanism of Irreversible Binding of Antifreeze Glycoproteins to Ice
J. Phys. Chem. B 2022, 126(50), 10637-10645
[503] Hongle An, Jia'ni Li, Wensheng Cai, Xueguang Shao
Water structures revealed by near-infrared spectroscopy
Chinese J. Anal. Chem. 2022, 50(6), 100094