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

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Abstract

We present a theoretical study of the solvent influence on ANR 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 ANR 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.

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

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Publication details

The article was received on 20 Jun 2018, accepted on 31 Oct 2018 and first published on 31 Oct 2018


Article type: Paper
DOI: 10.1039/C8NJ03070G
Citation: New J. Chem., 2018, Advance Article
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    Spectroscopic properties and solute–solvent structural analyses for ANR polypeptides in water solution: a sequential Monte Carlo/quantum mechanics (S-MC/QM) theoretical study

    R. C. Prado, G. Colherinhas and L. B. A. Oliveira, New J. Chem., 2018, Advance Article , DOI: 10.1039/C8NJ03070G

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