化学信息学实验室
2023年发表的部分论文目录

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2023

[1] 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
[2] Mian Wang, Hongle An, Wengsheng Cai and Xueguang Shao
Wavelet Transform Makes Water an Outstanding Near-Infrared Spectroscopic Probe
Chemosensors 2023, 11(1), 37
[3] Mian Wang, Wensheng Cai, Xueguang Shao
Resolving Near-Infrared Spectra by Generalized Window Factor Analysis for Understanding Interactions in Aqueous Solution
Anal. Lett. 2023, 56(14), 2226–2236
[4] 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.
[5] 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.
[6] 粟李醴, 邵学广, 蔡文生.
Tau蛋白R2/wt片段形态受渗透剂影响机理的分子动力学模拟
高等学校化学学报. 2023, 44(4), 20220745.
[7] 王岩, 蔡文生, 邵学广
近红外光谱用于低共熔溶剂中水结构的分析
高等学校化学学报, 2023, 44(6): 20230017.
[8] 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
[9] 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.
[10] 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.
[11] 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.
[12] 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.
[13] 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.
[14] 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.
[15] 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.
[16] 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.