This dataset contains all the data from computational calculations regarding structure analysis of the main-group cages described in the main paper. It consists of DFT optimization calculations, providing both inputs and outputs, the optimized geometry, the input for wavefunction-based determination of NCI and density functions for promolecular-based plotting of the NCI. DFT and wavefunction-based NCI data comes from Gaussian program. Promolecular NCI plotting files are provided as color mapping data.

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.

Gaussian, 9

Calculations were performed using Gaussian16 software, using B3LYP functional combined with the Grimme’s D3 correction for dispersion. Structures were optimized employing basis set 6-31g(d) for all the atoms. The Non Covalent Interaction analysis (NCI) was performed based on a 2D plot of the reduced density gradient, s, and the electron density, ρ. The method bases its estimations on computing the reduced gradient of the electron density (s) versus the electron density (ρ) multiplied by the sign of the second Hessian eigenvalue (λ2). Strong stabilizing interactions typically correspond to values of ρ > 0.01 a.u. and λ2 > 0, whereas strong destabilizing interactions are associated with values of ρ > 0.01 a.u. and λ2> 0. For delocalized weak interactions both density and gradient are small (typically ρ < 0.01 a.u. and λ2 ~ 0). The Non Covalent Interaction Analysis (NCI) reported in this work was carried out with NCIPlot. NCI were first computed employing the DFT electron densities of the optimized structures; for clarity, the representation of the isosurfaces were constructed at promolecular level reporting the DFT density map.