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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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Ronald M. A. Knegtel

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Open access Sep 2026

Improving ABFE Calculations for GPCRs by Addressing Errors in Apo-State Representation

Free energy perturbation (FEP) methods provide a robust computational framework for predicting protein-ligand binding affinities and have seen increased adoption in drug discovery workflows. Among these, absolute binding free energy (ABFE) calculations are especially valuable as they enable affinity prediction for no...

N. M. Anand, Antonia Panescu, Ronald M. A. Knegtel et al. · 0 citations

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