Author

Zhe Wang

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#natural language process... Jan 2026

How to efficiently characterize the interaction pathways of protein-ligand recognition? A comparative analysis on enhanced sampling approaches.

These results suggest that it will be much time-saving to utilize RAMD with high random force for interaction pathway exploration for both the pathway obvious and unobvious systems if the protein keeps stable in the simulation if the protein keeps stable in the simulation.

Zhiliang Jiang, Mingyun Shen, Zhe Wang et al. · Journal of Chemical Physics · 1 citation

#computer vision Jan 2026

Understanding the Kinetic Mechanism of Ligands Stabilizing the RAS-CYPA Interaction

This study leverages an integrated computational strategy combining molecular dynamics simulation, end-point binding free-energy calculation, and enhanced sampling technologies to elucidate the dynamic characteristics of RAS-ligand-CYPA interactions and uncover the dynamic process of stabilizer-mediated KRAS-CYPA stabilization.

Kexin Xu, Mingyun Shen, Zhe Wang et al. · Journal of Chemical Informat... · 0 citations