Possible cage-like nanostructures formed by amino acids

We report possible cage-like nanostructures formed by a representative amino acid, serine octamers and decamers, determined by binding energy calculations and molecular dynamic simulations using the density functional tight-binding method. We used the l-handed serine to construct complex conformers linked by hydrogen bonds. We found the structures linked by -COOH⋯OC- to be the most stable conformers and the calculation of the vibrational modes of complexes further illustrated this result. We attempted to apply our cage-like structures to the delivery of C ₂₀ and cycloserine as model molecules. Our results may shed light on the design of cage-like biocompatible complexes for drug delivery. © 2012 The Royal Society of Chemistry.