2023

[504]	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
[505]	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.
[506]	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.
[507]	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.
[508]	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.
[509]	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
[510]	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.
[511]	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.
[512]	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.
[513]	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.
[514]	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.
[515]	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.
[516]	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.
[517]	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.