Xueguang Shao - RankMe

33 papers Journal 33

Year	Rank	Type	Title / Venue / Authors
2025	J	`jnl`	A formally exact method for high-throughput absolute binding-free-energy calculations. Nat. Comput. Sci. Hengwei Bian, Xueguang Shao, Christophe Chipot, Wensheng Cai, Haohao Fu
2025	J	`jnl`	Accurate Prediction of CRISPR/Cas13a Guide Activity Using Feature Selection and Deep Learning. J. Chem. Inf. Model. Jiashun Fu, Xuyang Liu, Ruijie Deng, Xiue Jiang, Wensheng Cai, Haohao Fu, Xueguang Shao
2025	J	`jnl`	From AI-Driven Sequence Generation to Molecular Simulation: A Comprehensive Framework for Antimicrobial Peptide Discovery. J. Chem. Inf. Model. Chunsuo Tian, Yuelei Hao, Haohao Fu, Xueguang Shao, Wensheng Cai
2025	J	`jnl`	Head-to-Tail Cyclization Enhances Ice-Growth Inhibition by Linear Threonine Oligomers. J. Chem. Inf. Model. Haipeng Wang, Xuyang Liu, Wensheng Cai, Xueguang Shao
2025	J	`jnl`	SpeLL: An Agent for Natural Language-Driven Intelligent Spectral Modeling. J. Chem. Inf. Model. Jiashun Fu, Xuyang Liu, Wensheng Cai, Haohao Fu, Xueguang Shao
2024	J	`jnl`	AttenGpKa: A Universal Predictor of Solvation Acidity Using Graph Neural Network and Molecular Topology. J. Chem. Inf. Model. Hongle An, Xuyang Liu, Wensheng Cai, Xueguang Shao
2024	J	`jnl`	Explainable Graph Neural Networks with Data Augmentation for Predicting p J. Chem. Inf. Model. Hongle An, Xuyang Liu, Wensheng Cai, Xueguang Shao
2024	J	`jnl`	Interpretable Perturbator for Variable Selection in near-Infrared Spectral Analysis. J. Chem. Inf. Model. Chaoshu Duan, Xuyang Liu, Wensheng Cai, Xueguang Shao
2024	J	`jnl`	PGAT-ABPp: harnessing protein language models and graph attention networks for antibacterial peptide identification with remarkable accuracy. Bioinform. Yuelei Hao, Xuyang Liu, Haohao Fu, Xueguang Shao, Wensheng Cai
2023	J	`jnl`	Achieving Accurate Standard Protein-Protein Binding Free Energy Calculations through the Geometrical Route and Ergodic Sampling. J. Chem. Inf. Model. Haohao Fu, Christophe Chipot, Xueguang Shao, Wensheng Cai
2023	J	`jnl`	Binding Thermodynamics of Fourth-Generation EGFR Inhibitors Revealed by Absolute Binding Free Energy Calculations. J. Chem. Inf. Model. Huaxin Zhou, Haohao Fu, Xueguang Shao, Wensheng Cai
2022	J	`jnl`	Accurate Description of Solvent-Exposed Salt Bridges with a Non-polarizable Force Field Incorporating Solvent Effects. J. Chem. Inf. Model. Han Liu, Haohao Fu, Christophe Chipot, Xueguang Shao, Wensheng Cai
2022	J	`jnl`	Binding Models of Aβ42 Peptide with Membranes Explored by Molecular Simulations. J. Chem. Inf. Model. Ke Wang, Xueguang Shao, Wensheng Cai
2022	J	`jnl`	Hyperactive Antifreeze Proteins Promote Ice Growth before Binding to It. J. Chem. Inf. Model. Shaoli Cui, Weijia Zhang, Xueguang Shao, Wensheng Cai
2022	J	`jnl`	MLCV: Bridging Machine-Learning-Based Dimensionality Reduction and Free-Energy Calculation. J. Chem. Inf. Model. Haochuan Chen, Han Liu, Heying Feng, Haohao Fu, Wensheng Cai, Xueguang Shao, Christophe Chipot
2022	J	`jnl`	Spectral Encoder to Extract the Features of Near-Infrared Spectra for Multivariate Calibration. J. Chem. Inf. Model. Chaoshu Duan, Xuyang Liu, Wensheng Cai, Xueguang Shao
2021	J	`jnl`	BFEE2: Automated, Streamlined, and Accurate Absolute Binding Free-Energy Calculations. J. Chem. Inf. Model. Haohao Fu, Haochuan Chen, Wensheng Cai, Xueguang Shao, Christophe Chipot
2020	J	`jnl`	Finding an Optimal Pathway on a Multidimensional Free-Energy Landscape. J. Chem. Inf. Model. Haohao Fu, Haochuan Chen, Xin'ao Wang, Hao Chai, Xueguang Shao, Wensheng Cai, Christophe Chipot
2020	J	`jnl`	Modulation of membrane permeability by carbon dioxide. J. Comput. Chem. Hong Zhang, Xueguang Shao, François Dehez, Wensheng Cai, Christophe Chipot
2019	J	`jnl`	Changes in Microenvironment Modulate the B- to A-DNA Transition. J. Chem. Inf. Model. Hong Zhang, Haohao Fu, Xueguang Shao, François Dehez, Christophe Chipot, Wensheng Cai
2018	J	`jnl`	BFEE: A User-Friendly Graphical Interface Facilitating Absolute Binding Free-Energy Calculations. J. Chem. Inf. Model. Haohao Fu, James C. Gumbart, Haochuan Chen, Xueguang Shao, Wensheng Cai, Christophe Chipot
2018	J	`jnl`	ELF: An Extended-Lagrangian Free Energy Calculation Module for Multiple Molecular Dynamics Engines. J. Chem. Inf. Model. Haochuan Chen, Haohao Fu, Xueguang Shao, Christophe Chipot, Wensheng Cai
2013	J	`jnl`	Selecting significant genes by randomization test for cancer classification using gene expression data. J. Biomed. Informatics Zhiyi Mao, Wensheng Cai, Xueguang Shao
2011	J	`jnl`	Impact of different potentials on the structures and energies of clusters. J. Comput. Chem. Zhinan Ma, Wensheng Cai, Xueguang Shao
2009	J	`jnl`	Optimization of bimetallic Cu-Au and Ag-Au clusters by using a modified adaptive immune optimization algorithm. J. Comput. Chem. Xia Wu, Wensheng Cai, Xueguang Shao
2008	J	`jnl`	A dynamic lattice searching method with interior operation for unbiased optimization of large Lennard-Jones clusters. J. Comput. Chem. Xueguang Shao, Xiaoli Yang, Wensheng Cai
2007	J	`jnl`	A dynamic lattice searching method with constructed core for optimization of large lennard-jones clusters. J. Comput. Chem. Xiaoli Yang, Wensheng Cai, Xueguang Shao
2007	J	`jnl`	Consensus analysis of multiple classifiers using non-repetitive variables: Diagnostic application to microarray gene expression data. Comput. Biol. Chem. Zhenqiang Su, Huixiao Hong, Roger Perkins, Xueguang Shao, Wensheng Cai, Weida Tong
2004	J	`jnl`	A dynamic lattice searching method for fast optimization of Lennard-Jones clusters. J. Comput. Chem. Xueguang Shao, Longjiu Cheng, Wensheng Cai
2004	J	`jnl`	Continuous Wavelet Transform Applied to Removing the Fluctuating Background in Near-Infrared Spectra. J. Chem. Inf. Model. Chaoxiong Ma, Xueguang Shao
2004	J	`jnl`	Parallel Random Tunneling Algorithm for Structural Optimization of Lennard-Jones Clusters up to J. Chem. Inf. Model. Xueguang Shao, Haiyan Jiang, Wensheng Cai
2002	J	`jnl`	A fast annealing evolutionary algorithm for global optimization. J. Comput. Chem. Wensheng Cai, Xueguang Shao
2002	J	`jnl`	Global Optimization of Lennard-Jones Clusters by a Parallel Fast Annealing Evolutionary Algorithm. J. Chem. Inf. Comput. Sci. Wensheng Cai, Haiyan Jiang, Xueguang Shao