Author

Moritz Thürlemann

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Open access Aug 2026

Biomolecular Multiscale Simulation (BMS25) Dataset to Train Neural Network Potentials for QM/MM Settings with Electrostatic Embedding

This work lays the foundation for NNPs where solvation is an integral part of the model, enabling the development of multiscale NNPs for simulating large biomolecular systems.

Moritz Thürlemann, Felix Pultar, Igor Gordiy et al. · Scientific Data · 0 citations