Molecular dynamic simulations, GIAO-NMR and TD-DFT spectroscopy analyze for zwitterionic isoleucine (ILE)N, 1 ≤ N ≤ 6, in water solution. - Karinna Mendanha; Richard Costa Prado; Leonardo Bruno Assis Oliveira; Guilherme Colherinhas (J. Comput. Chem., 2021)