A theoretical study on hydrated sodium ion–phenylalanine clusters Na+(Phe)(H2O)n (n = 0–6; Phe = phenylalanine)

Geometries, electronic structures, bonding properties, and dynamic stabilities of Na + (Phe)(H 2 O) n ( n = 0–6), which are prototypical of cation–π interactions in biological systems, were studied using DFT calculations and AIMD simulations.