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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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U. Ryde

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Open access Jul 2026

Benchmark Study for Calculations of pK a Values of Metal Ligands in Proteins

We have compared the performance of 64 different computational methods, based on combined quantum mechanical (QM) and molecular mechanical (QM/MM) or QM-cluster calculations in a continuum solvent, to estimate the acid constant (pK a) of metal-bound ligands in proteins. As a calibration set, we use 12 experimental pK a...

Maryam Haji Dehabadi, Mehdi Irani, S. Jafari et al. · 0 citations

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