Biomolecular Multiscale Simulation (BMS25) Dataset

Using an accelerated sampling approach, we generated the biomolecular multiscale simulation (BMS25) dataset with nearly 60'000 topologies and more than 1.5 million unique conformations of peptides and miniproteins as well as small molecules and transition states from chemical reactions. The dataset includes energies, gradients, and multipoles of solute molecules as well as gradients on solvent molecules at the wB97M-D4/ma-def2-TZVPP level of theory, enabling the development of multiscale neural network potentials for simulating large biomolecular systems.