2023
| [390] | 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. | |
| [391] | 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 | |
| [392] | 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 | |
| [393] | 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. | |
| [394] | 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 | |
| [395] | 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. | |
| [396] | Lili Su, Xueguang Shao, Wensheng Cai |
| Mechanism of Tau R2/Wt Morphology Affected by Osmolytes Using Molecular Dynamics Simulations | |
| Chem. J. Chinese Universities, 2023, 44(4), 20220745. | |
| [397] | Yan Wang, Wensheng Cai, Xueguang Shao |
| Understanding the Water Structures in Deep Eutectic Solvents by Near-infrared Spectroscopy | |
| Chem. J. Chinese Universities, 2023, 44(6): 20230017. | |
| [398] | 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 | |
| [399] | 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. | |
| [400] | 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. | |
| [401] | 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. | |
| [402] | 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. | |
| [403] | 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. | |
| [404] | Chaoshu Duan, Xuyang Liu, Wensheng Cai, Xueguang Shao |
| Interpretable Perturbator for Variable Selection in near-infrared Spectral Analysis | |
| J. Chem. Inf. Model. 2023, DOI: 10.1021/acs.jcim.3c01290. | |
| [405] | Hongle An, Xuyang Liu, Wensheng Cai, Xueguang Shao |
| Explainable graph neural networks with data augmentation for predicting pKa of C−H acids | |
| J. Chem. Inf. Model. 2023, DOI: 10.1021/acs.jcim.3c00958. | |
| [406] | 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. |