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. | |
| [9] | 安彦楠，邵学广，蔡文生 |
| 抗菌肽Magainin和Indolicidin对革兰氏阴性菌和阳性菌细胞膜的作用机制 | |
| 高等学校化学学报. 2026, 47 (7), 20250356. | |
| [10] | Xinyan Wu, Haohao Fu, Wensheng Cai, Yan Zhou, Xiang Jing, Xueguang Shao |
| Bimodal Deep Learning Network for Augmenting Contrast-enhanced Ultrasound Image Analysis | |
| Chem. Res. Chinese Universities. 2026, https://doi.org/10.1007/s40242-026-6050-z. | |
| [11] | 付家顺，郭琼，谢有超，蔡文生，邵学广 |
| 近红外光谱智能分析方法研究进展 | |
| 化学试剂，2026, 48(9), 1-9. | |
| [12] | Xiwen Sun, Zihong Li, Xueguang Shao, Wensheng Cai, Zhe Li, Haohao Fu |
| BFEE-Docking: A User-Friendly and Customizable End-to-End Tool from High-Throughput Virtual Screening to Binding Free-Energy Calculations | |
| J. Chem. Theory Comput. 2026, 22 (13), 6976–6985. | |
| [13] | Xinyan Wu, Zhiteng Zhang, Donghui Shao, Xuyang Liu, Jingya Xing, Haohao Fu, Wensheng Cai, Xueguang Shao |
| A Tutorial on Dimensionality Reduction and Clustering for Molecular Dynamics Trajectories: From Linear Algorithms to Deep Learning | |
| J. Phys. Chem. B 2026, 130 (30), 7499–7511. | |
| [14] | Qiong Guo, Youchao Xie Jiashun Fu, Tianqi Jiang, Liang Li, Yindong Tong, Wensheng Cai, Xiaoyu Cui, Xueguang Shao |
| High-throughput screening of microplastic types and aging grades using near-infrared hyperspectral imaging and interpretable multi-task deep learning | |
| Journal of Environmental Chemical Engineering. 2026, 14, 124847. | |
| [15] | Chunsuo Tian, Mengchen Zhou, Haipeng Wang, Jinbo Yang, Xueguang Shao, Wensheng Cai |
| Alchemical Free-Energy Framework for Multiresidue Reoptimizationof Antimicrobial Peptide-Membrane Afffnity | |
| J. Chem. Theory Comput. 2026, 22 (17), 8740–8750. | |
| [16] | Haipeng Wang, Chunsuo Tian, Hongda Yang, Jia Xu, Dingbin Liu, Longhai Guo, Xueguang Shao, Wensheng Cai |
| Janus Amphiphilic Organization as a Shared Structural Basis for Antifreeze and Antimicrobial Functions in Short α-Helical Peptides | |
| Colloids and Surfaces B: Biointerfaces 2026, 269 (2027) 116171. |