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.