化学信息学实验室
2026年发表的部分论文目录
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2026
| [1] | Youchao Xie, Li Han, Wensheng Cai, Xueguang Shao |
| Enhanced bi-branch deep learning network for in vivo hyperspectral imaging recognition of organs and tissues | |
| Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy. 2026, 345, 126815 | |
| [2] | Li Han, Wei-Wei Lang, Meng-Ting Sun, Yi Luo, Jia-Meng Zhao, Xue-Guang Shao, Lin-Yi Dong |
| Detection of lung cancer cells via high-resolution near-infrared spectra of extracellular biofluids | |
| Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy. 2026, 348, 127127 | |
| [3] | Mengchen Zhou, Xuyang Liu, Xueguang Shao, Christophe Chipot, Wensheng Cai, Haohao Fu |
| One for All, All for One: A Unified Framework for Free-Energy Calculations | |
| Accounts of Chemical Research. 2026, 59(1), 90-102 | |
| [4] | Yangping Deng, Hengwei Bian, Hongbo Li, Yingjun Cui, Sizheng Li, Jing Li, Li Chen, Xuemei Zhang, Zhuo Shen, Fengyue Li, Yue Chen, Haohao Fu |
| Fine-Tuning Side Chain Substitutions: Impacts on the Lipophilicity–Solubility–Permeability Interplay in Macrocyclic Peptides | |
| Marine Drugs. 2026, 24(1), 13 | |
| [5] | Xuyang Liu, Wensheng Cai, Haohao Fu, Xueguang Shao |
| Unveiling hidden intermediate states in protein folding with AI-based conditional transition clustering | |
| Proceedings of the National Academy of Sciences. 2026, 123(10), e2531221123 | |
| [6] | Youchao Xie, Li Han, Wensheng Cai, Xueguang Shao |
| A Triple-Perception Adaptive Network for In Vivo Organ Recognition Using Diffuse Reflectance Hyperspectral Imaging | |
| Analytical Chemistry. 2026, 98(19), 14281-14291 | |
| [7] | Jingwen Zhang, Haipeng Wang, Xuyang Liu, Xueguang Shao, Wensheng Cai |
| Proline-mediated conformational rigidity governs the ice-binding behavior of antifreeze glycopeptides | |
| Physical Chemistry Chemical Physics. 2026, 28(15), 9291-9301 | |
| [8] | Zhiteng Zhang, Xueguang Shao, Wensheng Cai |
| Wavelet-Enhanced Data-Driven Collective Variables for Efficient Sampling of Protein Folding Landscapes | |
| Journal of Chemical Information and Modeling. 2026, 66(8), 4696-4705 |