2024

[517]	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
[518]	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
[519]	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
[520]	Xuyang Liu, Hongle An, Wensheng Cai, Xueguang Shao
	Deep Learning in Spectral Analysis: Modeling and Imaging
	TrAC, Trends Anal. Chem. 2024, 172, 117612
[521]	Ke Wang, Wensheng Cai
	Binding mechanism of full-length Aβ40 peptide to a mixed lipid bilayer
	Front. Chem. 2024, 12, 1367793
[522]	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
[523]	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
[524]	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
[525]	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.