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Sponsored Design Multi-Agent AI Systems Using MCP and A2A: Engineer your own Pyt Design Multi-Agent AI Systems Using MCP and A2A: Engineer your own Pyt

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Yue Yang

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Open access 2026

SurGBSA: Learning Representations From Molecular Dynamics Simulations

Protein-ligand interactions are inherently dynamic, yet most neural network methods for structure-based drug design rely on static structural representations. Atomistic molecular dynamics (MD) simulations provide a tool to model the...

W. Jones, Yue Yang, F. Lightstone et al. · 0 citations

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