Xueguang Shao

Tianjin, 300192, China

Last Updated: 09/26/2026

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Found 129 publications

BFEE-Docking: A User-Friendly and Customizable End-to-End Tool from High-Throughput Virtual Screening to Binding Free-Energy Calculations.

BFEE-Docking: A User-Friendly and Customizable End-to-End Tool from High-Throughput Virtual Screening to Binding Free-Energy Calculations.

Journal: Journal of chemical theory and computation

Published: July 02, 2026

Alchemical Free-Energy Framework for Multiresidue Reoptimization of Antimicrobial Peptide-Membrane Affinity.

Alchemical Free-Energy Framework for Multiresidue Reoptimization of Antimicrobial Peptide-Membrane Affinity.

Journal: Journal of chemical theory and computation

Published: May 25, 2026

Wavelet-Enhanced Data-Driven Collective Variables for Efficient Sampling of Protein Folding Landscapes.

Wavelet-Enhanced Data-Driven Collective Variables for Efficient Sampling of Protein Folding Landscapes.

Journal: Journal of chemical information and modeling

Published: April 02, 2026

Proline-mediated conformational rigidity governs the ice-binding behavior of antifreeze glycopeptides.

Proline-mediated conformational rigidity governs the ice-binding behavior of antifreeze glycopeptides.

Journal: Physical chemistry chemical physics : PCCP

Published: March 26, 2026

Unveiling hidden intermediate states in protein folding with AI-based conditional transition clustering.

Unveiling hidden intermediate states in protein folding with AI-based conditional transition clustering.

Journal: Proceedings of the National Academy of Sciences of the United States of America

Published: March 06, 2026

A Tutorial on Dimensionality Reduction and Clustering for Molecular Dynamics Trajectories: From Linear Algorithms to Deep Learning.

A Tutorial on Dimensionality Reduction and Clustering for Molecular Dynamics Trajectories: From Linear Algorithms to Deep Learning.

Journal: The journal of physical chemistry. B

Published: February 13, 2026

Conformation-Activity Relationship of Amphiphilic l-Alanine and l-Lysine Block Copolymers: From Dynamic Ice-Inhibition Mechanisms to Rational Molecular Design.

Conformation-Activity Relationship of Amphiphilic l-Alanine and l-Lysine Block Copolymers: From Dynamic Ice-Inhibition Mechanisms to Rational Molecular Design.

Journal: Biomacromolecules

Published: October 28, 2025

From AI-Driven Sequence Generation to Molecular Simulation: A Comprehensive Framework for Antimicrobial Peptide Discovery.

From AI-Driven Sequence Generation to Molecular Simulation: A Comprehensive Framework for Antimicrobial Peptide Discovery.

Journal: Journal of chemical information and modeling

Published: August 29, 2025

SpeLL: An Agent for Natural Language-Driven Intelligent Spectral Modeling.

SpeLL: An Agent for Natural Language-Driven Intelligent Spectral Modeling.

Journal: Journal of chemical information and modeling

Published: August 11, 2025

Enhanced bi-branch deep learning network for in vivo hyperspectral imaging recognition of organs and tissues.

Enhanced bi-branch deep learning network for in vivo hyperspectral imaging recognition of organs and tissues.

Journal: Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy

Published: June 04, 2025

Zooming across the Alchemical Space.

Zooming across the Alchemical Space.

Journal: The journal of physical chemistry letters

Published: April 24, 2025

Accurate Prediction of CRISPR/Cas13a Guide Activity Using Feature Selection and Deep Learning.

Accurate Prediction of CRISPR/Cas13a Guide Activity Using Feature Selection and Deep Learning.

Journal: Journal of chemical information and modeling

Published: March 17, 2025

Showing 1-12 of 129

Last Updated: 09/26/2026