化学信息学实验室
2024年发表的部分论文目录
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2024
| [1] | Xuyang Liu, Jingya Xing, Haohao Fu, Xueguang Shao, Wensheng Cai |
| Analyzing Molecular Dynamics Trajectories Thermodynamically through Artificial Intelligence | |
| J. Chem. Theory Comput. 2024, 20(2), 665−676 | |
| [2] | Haohao Fu, Hengwei Bian, Xueguang Shao, Wensheng Cai |
| Collective Variable-Based Enhanced Sampling: From Human Learning to Machine Learning | |
| J. Phys. Chem. Lett. 2024,15(6), 1774−1783 | |
| [3] | Ke Wang and Wensheng Cai |
| Aggregation, Structure and Water Permeability of Membrane-Embedded Helical A Oligomers | |
| Phys. Chem. Chem. Phys. 2024, 26(6), 5128–5140 | |
| [4] | Xuyang Liu, Hongle An, Wensheng Cai, Xueguang Shao |
| Deep Learning in Spectral Analysis: Modeling and Imaging | |
| TrAC, Trends Anal. Chem. 2024, 172, 117612 | |
| [5] | Ke Wang, Wensheng Cai |
| Binding mechanism of full-length Aβ40 peptide to a mixed lipid bilayer | |
| Front. Chem. 2024, 12, 1367793 | |
| [6] | 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. 2024, 64(7), 2383−2392 | |
| [7] | Chaoshu Duan, Xuyang Liu, Wensheng Cai, Xueguang Shao |
| Interpretable Perturbator for Variable Selection in near-infrared Spectral Analysis | |
| J. Chem. Inf. Model. 2024, 64(7), 2508−2514 | |
| [8] | Hengwei Bian; Xueguang Shao; Wensheng Cai, Haohao Fu |
| Understanding the Reversible Binding of a Multichain Protein–Protein Complex through Free-Energy Calculations | |
| J. Phys. Chem. B 2024, 128(15), 3598−3604 | |
| [9] | Changlin Su, Haipeng Wang, Wensheng Cai, Xueguang Shao |
| Ice growth inhibition by poly(vinyl alcohol): Insights from near-infrared spectroscopy and molecular dynamics simulation | |
| J. Mol. Liq. 2024, 402, 124795. | |
| [10] | Hongle An, Xuyang Liu, Wensheng Cai, Xueguang Shao |
| AttenGpKa: A Universal Predictor of Solvation Acidity Using Graph Neural Network and Molecular Topology | |
| J. Chem. Inf. Model. 2024, 64(14): 5480-5491. | |
| [11] | Yuelei Hao, Xuyang Liu, Haohao Fu, Xueguang Shao, Wensheng Cai |
| PGAT-ABPp: harnessing protein language models and graph attention networks for antibacterial peptide identification with remarkable accuracy | |
| Bioinformatics, 2024, 40(8), btae497. | |
| [12] | Haohao Fu; Mengchen Zhou; Christophe Chipot; Wensheng Cai |
| Overcoming Sampling Issues and Improving Computational Efficiency in Collective-Variable-Based Enhanced-Sampling Simulations: A Tutorial | |
| J. Phys. Chem. B 2024, 128(40), 9706-9713. | |
| [13] | Han Liu; Yu Ding; Scott Mazurkewich; Wenwen Pei; Xiuxin Wei; Johan Larsbrink; Christophe Chipot; Zhangyong Hong; Wensheng Cai; Zhiyou Zong |
| Boosting Enzyme Activity in Biomass Conversion by Modulating the Hydrolysis Process of Cellobiohydrolases | |
| ACS Catal. 2024, 14(21), 16044–16054. | |
| [14] | Haipeng Wang, Li Han,Wensheng Cai, Xueguang Shao |
| Chemometrics: A Vital Implement for Understanding the Water Structures by Near-Infrared Spectroscopy | |
| Journal of Chemometrics. 2024; 0:e3631. | |
| [15] | Xuyang Liu, Chaoshu Duan, Wensheng Cai, Xueguang Shao |
| Unmixing Autoencoder for Image Reconstruction from Hyperspectral Data | |
| Anal. Chem. 2024, 96(52), 20354–20361. |