Molecular dynamic simulations, GIAO-NMR and TD-DFT spectroscopy analyze for zwitterionic isoleucine (ILE)N, 1 ≤ N ≤ 6, in water solution.
Karinna MendanhaRichard Costa PradoLeonardo Bruno Assis OliveiraGuilherme ColherinhasPublished in: J. Comput. Chem. (2021)