2025

[533]	Biao Ma, Nannan Chen, Wensheng Cai, Xueguang Shao
	Understanding the protein conformation transition within polymer hydrogels using a near-infrared water spectroscopy probe
	International Journal of Biological Macromolecules 2025, 290, 138995 .
[534]	Changlin Su, Wensheng Cai, Xueguang Shao
	Water as a probe for the temperature-induced self-assembly transition of an amphiphilic copolymer
	Chin. Chem. Lett. 2024, 110095.
[535]	Chunsuo Tian, Xuyang Liu, Yuelei Hao, Haohao Fu, Xueguang Shao, Wensheng Cai
	Flexible Tail of Antimicrobial Peptide PGLa Facilitates Water Pore Formation in Membranes
	J. Phys. Chem. B. 2025, 129(5), 1453–1461.
[536]	Huaxin Zhou, Haohao Fu, Xueguang Shao, Wensheng Cai.
	Identification of novel inhibitors for epidermal growth factor receptor tyrosine kinase using absolute binding free-energy simulations
	Int. J. Biol. Macromol. 2025, 304, 140989.
[537]	Haipeng Wang, Xuyang Liu, Wensheng Cai, Xueguang Shao
	Head-to-Tail Cyclization Enhances Ice-Growth Inhibition by Linear Threonine Oligomers
	J. Chem. Inf. Model. 2025, 65(5), 2572-2591
[538]	梁繁繁，韩丽，蔡文生，邵学广
	近红外光谱用于DMSO衍生物抗冻过程中水结构分析
	高等学校化学学报, 2025, 46(2), 20240424
[539]	Li Han, Haipeng Wang, Wensheng Cai, Xueguang Shao
	Near-Infrared Spectral Evidence for Water Structures in Icing by Chemometrics and Simulation
	Anal. Chem. 2025, 97(23), 12100–12107
[540]	Mengchen Zhou, Xueguang Shao, Wensheng Cai, Christophe Chipot, Haohao Fu*
	Zooming across the Alchemical Space
	J. Phys. Chem. Lett. 2025, 16(18), 4419–4427
[541]	Hengwei Bian, Xueguang Shao, Christophe Chipot, Wensheng Cai, Haohao Fu
	A formally exact method for high-throughput absolute binding-free-energy calculations
	Nat. Comput. Sci, 2025. doi:10.1038/s43588-025-00821-w
[542]	Jiashun Fu, Xuyang Liu, Ruijie Deng, Xiue Jiang, Wensheng Cai, Haohao Fu, Xueguang Shao
	Accurate Prediction of CRISPR/Cas13a Guide Activity Using Feature Selection and Deep Learning
	J. Chem. Inf. Model. 2025, 65, 7, 3380–3387
[543]	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
[544]	Chunsuo Tian, Yuelei Hao, Haohao Fu, Xueguang Shao, and Wensheng Cai
	From AI-Driven Sequence Generation to Molecular Simulation: A Comprehensive Framework for Antimicrobial Peptide Discovery
	J. Chem. Inf. Model. 2025, 65(18), 9566-9575
[545]	Xia Xu, Weida Qin, Haohao Fu, Ruomeng Li, Chunxiao Chen, Baofa Sun, Daiwen Pang, Xueguang Shao, and Gongyu Li
	High-Coverage Stereoproteome Mapping Uncovers Pervasive Protein Stereoisomerization Associated with Neurodegeneration
	Anal. Chem. 2025, 97(14), 7814−7824
[546]	Jiashun Fu, Xuyang Liu, Wensheng Cai, Haohao Fu, and Xueguang Shao
	SpeLL: An Agent for Natural Language-Driven Intelligent Spectral Modeling
	J. Chem. Inf. Model. 2025, 65(15), 7844-7850.