化学信息学实验室
2023年发表的部分论文目录
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2023
| [1] | Li Han, Yan Sun, Yan Wang, Haohao Fu, Chaoshu Duan, Mian Wang, Wensheng Cai and Xueguang Shao |
| Ultra-high resolution near-infrared spectrum by wavelet packet transform revealing the hydrogen bond interactions | |
| Spectrochim. Acta, Part A, 2023, 289, 122233 | |
| [2] | Mian Wang, Hongle An, Wengsheng Cai and Xueguang Shao |
| Wavelet Transform Makes Water an Outstanding Near-Infrared Spectroscopic Probe | |
| Chemosensors 2023, 11(1), 37 | |
| [3] | Mian Wang, Wensheng Cai, Xueguang Shao |
| Resolving Near-Infrared Spectra by Generalized Window Factor Analysis for Understanding Interactions in Aqueous Solution | |
| Anal. Lett. 2023, 56(14), 2226–2236 | |
| [4] | 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 | |
| Anal. Chem. 2023, 95(4), 2221-2228. | |
| [5] | Changlin Su, Li Han, Hongle An, Wensheng Cai, Xueguang Shao |
| Structures of water on the surface of anatase TiO2 studied by diffuse reflectance near-infrared spectroscopy | |
| Spectrochim. Acta, Part A, 2023, 296, 122674. | |
| [6] | 粟李醴, 邵学广, 蔡文生. |
| Tau蛋白R2/wt片段形态受渗透剂影响机理的分子动力学模拟 | |
| 高等学校化学学报. 2023, 44(4), 20220745. | |
| [7] | 王岩, 蔡文生, 邵学广 |
| 近红外光谱用于低共熔溶剂中水结构的分析 | |
| 高等学校化学学报, 2023, 44(6): 20230017. | |
| [8] | Haohao Fu, Christophe Chipot, Xueguang Shao, Wensheng Cai |
| Achieving Accurate Standard Protein-Protein Binding Free Energy Calculations through the Geometrical Route and Ergodic Sampling | |
| J. Chem. Inf. Model. 2023, 63(8), 2512-2519 | |
| [9] | Li Han, Haipeng Wang, Wensheng Cai, Xueguang Shao |
| Mechanism of Binding of Polyproline to Ice via Interfacial Water: An Experimental and Theoretical Study | |
| J. Phys. Chem. Lett. 2023, 14, 4127-4133. | |
| [10] | Huaxin Zhou, Haohao Fu, Xueguang Shao, and Wensheng Cai |
| Binding Thermodynamics of Fourth-Generation EGFR Inhibitors Revealed by Absolute Binding Free Energy Calculations | |
| J. Chem. Inf. Model. 2023, 63, 7837−7846. | |
| [11] | Haohao Fu, Christophe Chipot, Xueguang Shao, and Wensheng Cai |
| Standard Binding Free-Energy Calculations: How Far Are We from Automation? | |
| J. Phys. Chem. B 2023, 127, 10459−10468. | |
| [12] | Haohao Fu, Han Liu, Jingya Xing, Tong Zhao, Xueguang Shao, and Wensheng Cai |
| Deep-Learning-Assisted Enhanced Sampling for Exploring Molecular Conformational Changes | |
| J. Phys. Chem. B 2023, 127, 9926−9935. | |
| [13] | Li Han, Yan Sun, Wensheng Cai, Xueguang Shao |
| Seeking the structure of water from the combination of bending and stretching vibrations in near infrared spectra | |
| J. Near Infrared Spectrosc. 2023, 31, 204-210. | |
| [14] | Jiani Li, Fanfan Liang, Li Han, Xiaoxuan Yu, Dingbin Liu, Wensheng Cai, Xueguang Shao |
| Determination of extra- and intra-cellular ph using characteristic absorption of water by near-infrared spectroscopy | |
| Chemosensors 2023, 11, 425. | |
| [15] | 王海朋, 蔡文生, 邵学广 |
| 抗冻剂抗冻机制的近红外光谱与分子模拟研究 | |
| 化学学报, 2023, 81(9), 1167−1174. |