Phys Chem Chem Phys 2021 Apr 25;23(14):8413-8425. Epub 2021 Mar 25.
Departamento de Física, CEPAE, Universidade Federal de Goiás, 74690-900, Goiânia, GO, Brazil.
In this work, we observe the behavior of the dipole moment, atomic charges, solute-solvent interactions and NMR spectroscopy of aliphatic amino acids in a water solution via the computational simulations of classical molecular dynamics and DFT quantum calculations. Our results indicate that the convergence of the atomic charge of the solute, from an iterative process, together with the dipole moment of the amino acid, alters the lifetime of hydrogen bonds present in the first solvation shell, resulting in the modification of its structure and dynamics. Using GIAO-DFT-NMR calculations, we assessed the impact of these structural solute-solvent modifications on the magnetic shielding constants of the solute carbon atoms. Read More