The glycine dimer and water decamer were constructed with Avogadro. The α-helix structure is from a spike protein of the severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) downloaded at which is a model developed by Casalino et al. based on PDB ID 6VSB. Residues 1180-1192 were extracted from chain A, and cut covalent bonds were saturated with hydrogens using Chimera, after which the structure consists of 221 atoms. The antiparallel β-sheet structure was obtained from the crystal structure of heterodimer LHD29 (PDBID: 6WMK ) by extracting residues 97-110 from chain B and saturating cut covalent bonds with hydrogens using Chimera. This results in a final structure containing 235 atoms. A geometry optimization for all the abovementioned structures was performed with the Amsterdam Density-Functional (ADF) engine of the Amsterdam Modeling Suite (AMS) with the B3LYP functional 39 corrected with Grimme D3-BJ dispersion 40 (B3LYP-D3) and the TZ2P basis set. The convergence thresholds were set to the default values in ADF, i.e., energy change between two consecutive geometries smaller than 10