Spectroscopic properties and solute–solvent structural analyses for ANR polypeptides in water solution: a sequential Monte Carlo/quantum mechanics (S-MC/QM) theoretical study

Abstract

We present a theoretical study of the solvent influence on A_NR polypeptides, with N = 1, 2, 3, 4 and 5, in the gas phase and in water solution using the sequential MC/QM methodology combined with GIAO-DFT calculations. Our findings indicate a strong solvent effect on the dipole moment, exhibiting increases of up to 61% in the values of μ in the liquid phase when compared with the respective results in the gas phase. The spatial correlation between A_NR polypeptides and water was also analyzed, as well as the solvent shells that are directly involved with solute–solvent interactions, like hydrogen bonds. In addition, we have reported the solvent influence on the magnetic shielding.