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Author

Wei-Wei Han

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Open access Oct 2026

Interactions of Glucagon-Like Peptide-1 Receptor Agonists With GLP-1R-Gs Complex: Insights From Gaussian-Accelerated Molecular Dynamics.

The glucagon-like peptide-1 receptor (GLP-1R) is a critical therapeutic target for metabolic diseases. GLP-1 receptor agonists (GLP-1RAs) have been developed to treat type 2 diabetes and promote weight loss. In this study, Gaussian accelerated molecular dynamics (GaMD) simulations, MM-PBSA calculations, and conformatio...

Xue Zhou, Ming-Hao Liu, Yun-Lai Shi et al. · 0 citations
Conference Sep 2026

D²G-TO: Task-aware and OOD-guided Discrete Graph Diffusion for Robust CNS Drug Discovery

Central nervous system (CNS) drug discovery is constrained by an immense and sparse chemical search space. Meanwhile, molecules that simultaneously achieve brain penetration, target efficacy, and synthesizability are extremely scarce. However, existing generative models rarely couple rigorous multi-objective control wi...

Xue Zhai, Chuan-De Yang, Ming-Hao Liu et al. · 0 citations

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