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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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Hannah Kullik

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Open access Aug 2026

Fast intermolecular interaction energy calculation with the OPLS-AA force field

A fast pipeline based on the OPLS-AA force field is presented that enables the automated calculation of non-bonding intermolecular (dimer) interaction energies derived from a set of small organic (monomer) molecules. To calculate the non-bonding contributions, optimized geometries of the monomer molecules as well as th...

Mirco Daniel, Hannah Kullik, Martin Urban et al. · 0 citations

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