A Scalable Reinforcement Learning Approach for Screening Large Peptide Libraries for Bioactive Peptide Discovery

This dataset contains all inputs and key outputs for the MD simulations in the associated manuscript: final-frame snapshots from all-atom Desmond runs (final-frame-snapshots-fine_grain_Desmond_MDs), starting Maestro system files (Input-initial-configuration-mae_files_Desmond_MD), a tarball with coarse-grained GROMACS coordinates/topologies (gro_and_top_files_coarse_grained_CG_GROMACS.tar), and representative trajectory movies (movies). Files enable inspection and reproduction of the systems and figures as described in the Methods (software versions and parameters as reported there). Please cite this record alongside the manuscript.