Shu Li

7PUBLICATIONS
7CO-AUTHORS
Computational physiologyCheminformatics and quantitative structure-activity relationshipsTheory and design of materialsBiomolecular modelling and designMolecular imaging (incl. electron microscopy and neutron diffraction)
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Publications (7)

|Jun 30, 2026
PACEff Builder: An Efficient Platform for Constructing PACE Hybrid-Resolution Models for Molecular Dynamics Simulations of Aqueous Protein, Peptide Assembly, and Membrane Protein Systems.

|Nov 27, 2025
Integrated Machine Learning and Structure-Based Virtual Screening Identifies Natural Product Targeting 50S Ribosome Inhibitory Activity Against <i>Cutibacterium acnes</i>.

Jixing Liu, Henry H Y Tong, Hang Zheng

|Oct 16, 2025
A Hybrid UA-CG Force Field for Aggregation Simulation of Amyloidogenic Peptide via Liquid-like Intermediates.

Hang Zheng, Shu Li, Wei Han

|Sep 08, 2025
Discovery of Potential Tyrosinase Inhibitors via Machine Learning and Molecular Docking with Experimental Validation of Activity and Skin Permeation.

Wenqingqing Kang, Henry H Y Tong, Shu Li

|Jul 28, 2025
Cmem Builder: An Automated Tool for Curved Membrane Construction in Molecular Dynamics Simulations.

Jiabin Guo, Kin Lei, Jixing Liu

|Jan 08, 2025
Meta-Learning Enables Complex Cluster-Specific Few-Shot Binding Affinity Prediction for Protein-Protein Interactions.

Yang Yue, Yihua Cheng, Céline Marquet

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Frequent Collaborators

3 joint publications

Wei Han

2 joint publications

Hang Zheng

1 joint publications

Jingjing Guo

1 joint publications

Yun Lyna Luo