Elucidating the 3D structures of Al(iii)–Aβ complexes: a template free strategy based on the pre-organization hypothesis† †Electronic supplementary information (ESI) available: Detailed computational details, geometry data of all 3D Al(iii)–Aβ models, supplementary figure and table. See DOI: 10.1039/c7sc01296a Click here for additional data file.

Geometry optimizations of all cluster models were carried out in solution with Integral Equation Formalism Polarizable Continuum Model (IEFPCM) as implemented in Gaussian09. The B3LYP functional in conjunction with the 6-31+g(d) basis set was employed to optimize the geometries. Frequency calculations at the same level of theory were carried out to verify the nature of the stationary points encountered. All structures showed real frequencies for all the normal modes of vibration. The frequencies were then used to evaluate the zero-point vibrational energy (ZPVE) and the thermal (T = 298 K) vibrational corrections to the enthalpy in the harmonic oscillator approximation. The electronic energy was refined by single-point calculation in solution by a B3LYP/6-311++G(3df,2p) single-point calculation with IEFPCM at the B3LYP/6-31+G(d) geometries optimized in solution. The stability of each complex was determined by calculating the reaction energy of the next reaction: