Xueguang Shao

According to our database, Xueguang Shao authored at least 26 papers between 2002 and 2024.

Collaborative distances:

• Dijkstra number of five.
• Erdős number of four.

2024

Interpretable Perturbator for Variable Selection in near-Infrared Spectral Analysis.

Chaoshu Duan, Xuyang Liu, Wensheng Cai, Xueguang Shao

J. Chem. Inf. Model., 2024

Explainable Graph Neural Networks with Data Augmentation for Predicting p<i>K</i>_a of C-H Acids.

Hongle An, Xuyang Liu, Wensheng Cai, Xueguang Shao

J. Chem. Inf. Model., 2024

2023

Binding Thermodynamics of Fourth-Generation EGFR Inhibitors Revealed by Absolute Binding Free Energy Calculations.

Huaxin Zhou, Haohao Fu, Xueguang Shao, Wensheng Cai

J. Chem. Inf. Model., December, 2023

Achieving Accurate Standard Protein-Protein Binding Free Energy Calculations through the Geometrical Route and Ergodic Sampling.

Haohao Fu, Christophe Chipot, Xueguang Shao, Wensheng Cai

J. Chem. Inf. Model., April, 2023

2022

Binding Models of Aβ42 Peptide with Membranes Explored by Molecular Simulations.

Ke Wang, Xueguang Shao, Wensheng Cai

J. Chem. Inf. Model., 2022

Accurate Description of Solvent-Exposed Salt Bridges with a Non-polarizable Force Field Incorporating Solvent Effects.

Han Liu, Haohao Fu, Christophe Chipot, Xueguang Shao, Wensheng Cai

J. Chem. Inf. Model., 2022

Spectral Encoder to Extract the Features of Near-Infrared Spectra for Multivariate Calibration.

Chaoshu Duan, Xuyang Liu, Wensheng Cai, Xueguang Shao

J. Chem. Inf. Model., 2022

Hyperactive Antifreeze Proteins Promote Ice Growth before Binding to It.

Shaoli Cui, Weijia Zhang, Xueguang Shao, Wensheng Cai

J. Chem. Inf. Model., 2022

MLCV: Bridging Machine-Learning-Based Dimensionality Reduction and Free-Energy Calculation.

Haochuan Chen, Han Liu, Heying Feng, Haohao Fu, Wensheng Cai, Xueguang Shao, Christophe Chipot

J. Chem. Inf. Model., 2022

2021

BFEE2: Automated, Streamlined, and Accurate Absolute Binding Free-Energy Calculations.

Haohao Fu, Haochuan Chen, Wensheng Cai, Xueguang Shao, Christophe Chipot

J. Chem. Inf. Model., 2021

2020

Finding an Optimal Pathway on a Multidimensional Free-Energy Landscape.

Haohao Fu, Haochuan Chen, Xin'ao Wang, Hao Chai, Xueguang Shao, Wensheng Cai, Christophe Chipot

J. Chem. Inf. Model., 2020

Modulation of membrane permeability by carbon dioxide.

Hong Zhang, Xueguang Shao, François Dehez, Wensheng Cai, Christophe Chipot

J. Comput. Chem., 2020

2019

Changes in Microenvironment Modulate the B- to A-DNA Transition.

Hong Zhang, Haohao Fu, Xueguang Shao, François Dehez, Christophe Chipot, Wensheng Cai

J. Chem. Inf. Model., 2019

2018

BFEE: A User-Friendly Graphical Interface Facilitating Absolute Binding Free-Energy Calculations.

Haohao Fu, James C. Gumbart, Haochuan Chen, Xueguang Shao, Wensheng Cai, Christophe Chipot

J. Chem. Inf. Model., 2018

ELF: An Extended-Lagrangian Free Energy Calculation Module for Multiple Molecular Dynamics Engines.

Haochuan Chen, Haohao Fu, Xueguang Shao, Christophe Chipot, Wensheng Cai

J. Chem. Inf. Model., 2018

2013

Selecting significant genes by randomization test for cancer classification using gene expression data.

Zhiyi Mao, Wensheng Cai, Xueguang Shao

J. Biomed. Informatics, 2013

2011

Impact of different potentials on the structures and energies of clusters.

Zhinan Ma, Wensheng Cai, Xueguang Shao

J. Comput. Chem., 2011

2009

Optimization of bimetallic Cu-Au and Ag-Au clusters by using a modified adaptive immune optimization algorithm.

Xia Wu, Wensheng Cai, Xueguang Shao

J. Comput. Chem., 2009

2008

A dynamic lattice searching method with interior operation for unbiased optimization of large Lennard-Jones clusters.

Xueguang Shao, Xiaoli Yang, Wensheng Cai

J. Comput. Chem., 2008

2007

A dynamic lattice searching method with constructed core for optimization of large lennard-jones clusters.

Xiaoli Yang, Wensheng Cai, Xueguang Shao

J. Comput. Chem., 2007

Consensus analysis of multiple classifiers using non-repetitive variables: Diagnostic application to microarray gene expression data.

Zhenqiang Su, Huixiao Hong, Roger Perkins, Xueguang Shao, Wensheng Cai, Weida Tong

Comput. Biol. Chem., 2007

2004

Parallel Random Tunneling Algorithm for Structural Optimization of Lennard-Jones Clusters up to <i>N</i> = 330.

Xueguang Shao, Haiyan Jiang, Wensheng Cai

J. Chem. Inf. Model., 2004

Continuous Wavelet Transform Applied to Removing the Fluctuating Background in Near-Infrared Spectra.

Chaoxiong Ma, Xueguang Shao

J. Chem. Inf. Model., 2004

A dynamic lattice searching method for fast optimization of Lennard-Jones clusters.

Xueguang Shao, Longjiu Cheng, Wensheng Cai

J. Comput. Chem., 2004

2002

Global Optimization of Lennard-Jones Clusters by a Parallel Fast Annealing Evolutionary Algorithm.

Wensheng Cai, Haiyan Jiang, Xueguang Shao

J. Chem. Inf. Comput. Sci., 2002

A fast annealing evolutionary algorithm for global optimization.

Wensheng Cai, Xueguang Shao

J. Comput. Chem., 2002