Replication Data for: Streamlined Identification of Metallopeptides for Intracellular Catalysis Using Positionally-Addressable Combinatorial Libraries

This dataset provides the script used to generate combinatorial sequences of amino acids as well as the resulting list of sequences. Also, it provides the starting points to run MD simulations of two peptides and two metallopeptides systems extracted from the previous sequences. It includes all starting coordinates and parameters generated to simulate the metal coordination interactions.