Molecular Dynamics simulations were used to study the self-assembly of complex molecular crystals. First, we studied the self-assembly of metabolites and their interactions with 1D and 2D inorganic nanomaterials. We observed how enantiopure and racemic crystals of tryptophan and phenylalanine adsorb on graphene, phosphorene, and carbon nanotubes in physiological solution. We observed that there was preferential bending along the aromatic zipper. Next, we studied the self-assembly of platinum-based cages. We saw that the supramolecular structures were formed by a network of strong noncovalent "σ−π" bond from an alkyl group to an aromatic group adjacent to an electron withdrawing functional group. We also tested other cages with diverse side groups and determined how different non-covalent interactions can lead to different supramolecular structures. These hybrid crystalline systems can be used in biosensing, optics, and electronics.

Molecular dynamics simulations of complex molecular crystals

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