Multi-scale simulation for complex systems
Host-Guest system
By combing Monte Carlo, molecular dynamics, and quantum mechanical calculations, our study reveals that the conformation of a peptide within the cage
(as revealed by the crystal structure) does not correspond to its lowest-energy conformation in vacuum,
due to the Zn-O bond formed between the peptide and the cage, and the confinement effect of the cage. (ChemPhysChem, 12, 1325, 2011)
