mdRNAcat: A Molecular Dynamics RNA Catalog of REST2 Conformational Ensembles

Anton E. Dorn, Emile de Bruyn, Fabrice von der Lehr, Philipp Knechtges, Stefan Kesselheim +1

Learning molecular models of RNA requires simulation data that capture conformational variability and provide consistent physical training signals. Here, we introduce mdRNAcat, a curated dataset of all-atom molecular dynamics (MD) simulations of 48 RNA systems selected to promote sequence diversity. Each system is simulated using replica-exchange with solute scaling (REST2), with 32 Hamiltonian states and production lengths of 200-300 ns per state. The dataset provides atomic coordinates, instantaneous forces, and forces reevaluated under the unscaled reference Hamiltonian, together with structural annotations and replica-exchange metadata. Coordinates and forces are available at 1 ps intervals for the reference state and 100 ps intervals across all states in a standardized HDF5 format. We characterize conformational sampling, exchange behavior, base pairing, and sugar-pucker distributions to document the properties of the simulated ensembles. mdRNAcat provides a reusable resource for developing and evaluating data-driven RNA models, including coarse-grained force fields.