化学信息学实验室
2024年发表的部分论文目录
2024 | 2023 | 2022 | 2021 | 2020 | 2019 | 2018 | 2017 | 2016 | 2015 | 2014 | 2013 | 2012 | 2011 | 2010 | 2009 | 2008 | 2007 | 2006 | 2005 | 2004 | 2003 | 2002 | 2001 | 2000 | 1999 | 1998 | 1997 | 1996 | 1995 | Books
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. |