most citedMachine Learning Enhanced Calculation of Quantum-Classical Binding Free Energies

9 citations · 18 across the 3 of their papers we have counts for

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physics.chem-ph2025★ 9 cited

Machine Learning Enhanced Calculation of Quantum-Classical Binding Free Energies

Moritz Bensberg, Marco Eckhoff, F. Emil Thomasen +10

Binding free energies are a key element in understanding and predicting the strength of protein--drug interactions. While classical free energy simulations yield good results for m…

physics.chem-ph2025★ 6 cited

Hierarchical quantum embedding by machine learning for large molecular assemblies

Moritz Bensberg, Marco Eckhoff, Raphael T. Husistein +9

We present a quantum-in-quantum embedding strategy coupled to machine learning potentials to improve on the accuracy of quantum-classical hybrid models for the description of large…