Spirocyclic Foldamers - Semi-Empirical Computed Structures

The lowest energy conformation of sidechain truncated (CH3) analogues of 7, 9, 11 and 13 were determined computationally. This was carried out using the open-source VegaZZ software package. Unconstrained conformational searching was conducted using molecular mechanics: the AMMP algorithm under Boltzmann jump conditions (T =300 K, RMSD = 60, dielectric constant = 4.72) with the SP4 force field and standard bonding, angle, and non-bonding interaction potentials. The lowest energy structure thus obtained was minimised using semi-empirical methods (MOPAC 2016, PM7 method). For discussion relating to these structures, refer to the published article and its supplementary data.