A Publication List of the Laboratory Since 1995

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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.