Xueguang Shao

Publication Activity (10 Years)

Years Active: 2002-2024
Publications (10 Years): 16

Top Topics

Molecular Dynamics

Top Venues

J. Chem. Inf. Model.

J. Comput. Chem.

Publications

Hongle An, Xuyang Liu, Wensheng Cai, Xueguang Shao
of C-H Acids. J. Chem. Inf. Model. 64 (7) (2024)
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) (2024)
Chaoshu Duan, Xuyang Liu, Wensheng Cai, Xueguang Shao
Interpretable Perturbator for Variable Selection in near-Infrared Spectral Analysis. J. Chem. Inf. Model. 64 (7) (2024)
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) (2023)
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) (2023)
Shaoli Cui, Weijia Zhang, Xueguang Shao, Wensheng Cai
Hyperactive Antifreeze Proteins Promote Ice Growth before Binding to It. J. Chem. Inf. Model. 62 (21) (2022)
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) (2022)
Ke Wang, Xueguang Shao, Wensheng Cai
Binding Models of Aβ42 Peptide with Membranes Explored by Molecular Simulations. J. Chem. Inf. Model. 62 (24) (2022)
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) (2022)
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) (2022)
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) (2021)
Hong Zhang, Xueguang Shao, François Dehez, Wensheng Cai, Christophe Chipot
Modulation of membrane permeability by carbon dioxide. J. Comput. Chem. 41 (5) (2020)
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) (2020)
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) (2019)
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) (2018)
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) (2018)
Zhiyi Mao, Wensheng Cai, Xueguang Shao
Selecting significant genes by randomization test for cancer classification using gene expression data. J. Biomed. Informatics 46 (4) (2013)
Zhinan Ma, Wensheng Cai, Xueguang Shao
Impact of different potentials on the structures and energies of clusters. J. Comput. Chem. 32 (14) (2011)
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) (2009)
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) (2008)
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) (2007)
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) (2007)
Xueguang Shao, Haiyan Jiang, Wensheng Cai
= 330. J. Chem. Inf. Model. 44 (1) (2004)
Chaoxiong Ma, Xueguang Shao
Continuous Wavelet Transform Applied to Removing the Fluctuating Background in Near-Infrared Spectra. J. Chem. Inf. Model. 44 (3) (2004)
Xueguang Shao, Longjiu Cheng, Wensheng Cai
A dynamic lattice searching method for fast optimization of Lennard-Jones clusters. J. Comput. Chem. 25 (14) (2004)
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) (2002)
Wensheng Cai, Xueguang Shao
A fast annealing evolutionary algorithm for global optimization. J. Comput. Chem. 23 (4) (2002)