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2020 – today
- 2024
[j29]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. Bioinform. 40(8) (2024)- [j28]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. 64(7): 2383-2392 (2024) - [j27]Chaoshu Duan, Xuyang Liu, Wensheng Cai, Xueguang Shao:
Interpretable Perturbator for Variable Selection in near-Infrared Spectral Analysis. J. Chem. Inf. Model. 64(7): 2508-2514 (2024) - [j26]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. 64(14): 5480-5491 (2024) - 2023
- [j25]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. 63(8): 2512-2519 (2023) - [j24]Huaxin Zhou, Haohao Fu, Xueguang Shao, Wensheng Cai:
Binding Thermodynamics of Fourth-Generation EGFR Inhibitors Revealed by Absolute Binding Free Energy Calculations. J. Chem. Inf. Model. 63(24): 7837-7846 (2023) - 2022
- [j23]Haochuan Chen, Han Liu, Heying Feng, Haohao Fu, Wensheng Cai, Xueguang Shao, Christophe Chipot:
MLCV: Bridging Machine-Learning-Based Dimensionality Reduction and Free-Energy Calculation. J. Chem. Inf. Model. 62(1): 1-8 (2022) - [j22]Chaoshu Duan, Xuyang Liu, Wensheng Cai, Xueguang Shao:
Spectral Encoder to Extract the Features of Near-Infrared Spectra for Multivariate Calibration. J. Chem. Inf. Model. 62(16): 3695-3703 (2022) - [j21]Han Liu, Haohao Fu, Christophe Chipot, Xueguang Shao, Wensheng Cai:
Accurate Description of Solvent-Exposed Salt Bridges with a Non-polarizable Force Field Incorporating Solvent Effects. J. Chem. Inf. Model. 62(16): 3863-3873 (2022) - [j20]Shaoli Cui, Weijia Zhang, Xueguang Shao, Wensheng Cai:
Hyperactive Antifreeze Proteins Promote Ice Growth before Binding to It. J. Chem. Inf. Model. 62(21): 5165-5174 (2022) - [j19]Ke Wang, Xueguang Shao, Wensheng Cai:
Binding Models of Aβ42 Peptide with Membranes Explored by Molecular Simulations. J. Chem. Inf. Model. 62(24): 6482-6493 (2022) - 2021
- [j18]Haohao Fu, Haochuan Chen, Wensheng Cai, Xueguang Shao, Christophe Chipot:
BFEE2: Automated, Streamlined, and Accurate Absolute Binding Free-Energy Calculations. J. Chem. Inf. Model. 61(5): 2116-2123 (2021) - 2020
- [j17]Hong Zhang, Xueguang Shao, François Dehez, Wensheng Cai, Christophe Chipot:
Modulation of membrane permeability by carbon dioxide. J. Comput. Chem. 41(5): 421-426 (2020) - [j16]Haochuan Chen, Julio D. C. Maia, Brian K. Radak, David J. Hardy, Wensheng Cai, Christophe Chipot, Emad Tajkhorshid:
Boosting Free-Energy Perturbation Calculations with GPU-Accelerated NAMD. J. Chem. Inf. Model. 60(11): 5301-5307 (2020) - [j15]Haohao Fu, Haochuan Chen, Xin'ao Wang, Hao Chai, Xueguang Shao, Wensheng Cai, Christophe Chipot:
Finding an Optimal Pathway on a Multidimensional Free-Energy Landscape. J. Chem. Inf. Model. 60(11): 5366-5374 (2020)
2010 – 2019
- 2019
- [j14]Hong Zhang, Haohao Fu, Xueguang Shao, François Dehez, Christophe Chipot, Wensheng Cai:
Changes in Microenvironment Modulate the B- to A-DNA Transition. J. Chem. Inf. Model. 59(5): 2324-2330 (2019) - 2018
- [j13]Haohao Fu, James C. Gumbart, Haochuan Chen, Xueguang Shao, Wensheng Cai, Christophe Chipot:
BFEE: A User-Friendly Graphical Interface Facilitating Absolute Binding Free-Energy Calculations. J. Chem. Inf. Model. 58(3): 556-560 (2018) - [j12]Haochuan Chen, Haohao Fu, Xueguang Shao, Christophe Chipot, Wensheng Cai:
ELF: An Extended-Lagrangian Free Energy Calculation Module for Multiple Molecular Dynamics Engines. J. Chem. Inf. Model. 58(7): 1315-1318 (2018) - 2013
- [j11]Zhiyi Mao, Wensheng Cai, Xueguang Shao:
Selecting significant genes by randomization test for cancer classification using gene expression data. J. Biomed. Informatics 46(4): 594-601 (2013) - 2011
- [j10]Zhinan Ma, Wensheng Cai, Xueguang Shao:
Impact of different potentials on the structures and energies of clusters. J. Comput. Chem. 32(14): 3075-3080 (2011)
2000 – 2009
- 2009
- [j9]Xia Wu, Wensheng Cai, Xueguang Shao:
Optimization of bimetallic Cu-Au and Ag-Au clusters by using a modified adaptive immune optimization algorithm. J. Comput. Chem. 30(13): 1992-2000 (2009) - 2008
- [j8]Xueguang Shao, Xiaoli Yang, Wensheng Cai:
A dynamic lattice searching method with interior operation for unbiased optimization of large Lennard-Jones clusters. J. Comput. Chem. 29(11): 1772-1779 (2008) - 2007
- [j7]Zhenqiang Su, Huixiao Hong, Roger Perkins, Xueguang Shao, Wensheng Cai, Weida Tong:
Consensus analysis of multiple classifiers using non-repetitive variables: Diagnostic application to microarray gene expression data. Comput. Biol. Chem. 31(1): 48-56 (2007) - [j6]Xiaoli Yang, Wensheng Cai, Xueguang Shao:
A dynamic lattice searching method with constructed core for optimization of large lennard-jones clusters. J. Comput. Chem. 28(8): 1427-1433 (2007) - 2004
- [j5]Xueguang Shao, Longjiu Cheng, Wensheng Cai:
A dynamic lattice searching method for fast optimization of Lennard-Jones clusters. J. Comput. Chem. 25(14): 1693-1698 (2004) - [j4]Xueguang Shao, Haiyan Jiang, Wensheng Cai:
Parallel Random Tunneling Algorithm for Structural Optimization of Lennard-Jones Clusters up to N = 330. J. Chem. Inf. Model. 44(1): 193-199 (2004) - 2002
- [j3]Wensheng Cai, Xueguang Shao:
A fast annealing evolutionary algorithm for global optimization. J. Comput. Chem. 23(4): 427-435 (2002) - [j2]Wensheng Cai, Haiyan Jiang, Xueguang Shao:
Global Optimization of Lennard-Jones Clusters by a Parallel Fast Annealing Evolutionary Algorithm. J. Chem. Inf. Comput. Sci. 42(5): 1099-1103 (2002)
1990 – 1999
- 1998
- [j1]Wensheng Cai, Maosen Zhang, Bernard Maigret:
New approach for representation of molecular surface. J. Comput. Chem. 19(16): 1805-1815 (1998)
Coauthor Index
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