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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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Yinglong Miao

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Open access Sep 2026

Gaussian accelerated Molecular Dynamics – Thermodynamic Integration (GaMD-TI): Improved alchemical free energy calculations with enhanced sampling

It is valuable to calculate alchemical free energy changes in drug discovery and development. Thermodynamics Integration (TI) has been widely used in computational chemistry for estimating free energy changes with alchemical transformations. However, TI based on usually short Molecular Dynamics (MD) simulations often s...

Ying-Long Miao, Skanda Sastry, Jinan Wang et al. · 0 citations
Open access Aug 2026

Benchmarking Docking Protocols for GPCR Allosteric Modulators

GaMD ensemble docking improved early AM enrichment across all four targets under at least one program, and the Boltz-2 deep-learning program showed minimal sensitivity to GaMD templates and underperformed conventional docking, suggesting its affinity predictions complement rather than replace physics- and empirical-bas...

T. D. Thompson, Yinglong Miao · 0 citations

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