化学信息学实验室
2022年发表的部分论文目录
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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, 2022, 17, 1114–1141 | |
| [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, 62, 5165–5174 | |
| [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, 62, 5165–5174 | |
| [13] | 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. | |
| [14] | 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. | |
| [15] | 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. | |
| [16] | 刘煦阳, 段潮舒, 蔡文生, 邵学广 |
| 可解释深度学习在光谱和医学影像分析中的应用 | |
| 化学进展, 2022, 34(12): 2561-2572 | |
| [17] | 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 | |
| [18] | 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. | |
| [19] | Ke Wang, Xueguang Shao, and Wensheng Cai |
| Binding Models of Aβ42 Peptide with Membranes Explored by Molecular Simulations | |
| Journal of Chemical Information and Modeling, 2022, 62, 24, 6482–6493 | |
| [20] | 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 | |
| [21] | 崔韶丽，张维佳，邵学广，蔡文生 |
| 自由能计算揭示苏氨酸对抗冻蛋白与冰晶结合能力的影响 | |
| 高等学校化学学报, 2022, 43(3), 20210838 | |
| [22] | Biao Ma, Wensheng Cai, Xueguang Shao |
| Analyzing the Water Confined in Hydrogel Using Near-Infrared Spectroscopy | |
| App. Spec. 2022, 7(6), 773-782 | |
| [23] | 孙学辉，赵冰，骆震，孙培健，彭斌，聂聪，邵学广 |
| 近红外光谱判别分析滤波器的设计与应用 | |
| 光谱学与光谱分析，2022, 42(2), 399-404 | |
| [24] | 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 | |
| [25] | 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 | |
| [26] | Hongle An, Jia'ni Li, Wensheng Cai, Xueguang Shao |
| Water structures revealed by near-infrared spectroscopy | |
| Chinese J. Anal. Chem. 2022, 50(6), 100094 |