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, 11141141 | |
| [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, 51655174 | |
| [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, 51655174 | |
| [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, 38633873 | |
| [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 A42 Peptide with Membranes Explored by Molecular Simulations | |
| Journal of Chemical Information and Modeling, 2022, 62, 24, 64826493 | |
| [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), 1700417013 | |
| [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 |