On the calculation of magnetic properties of nucleic acids in liquid water with the sequential QM/MM method
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2019
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Resumo
We present calculations of nuclear magnetic shieldings of the nucleic acids adenine, cytosine, guanine e thymine
in liquid water environment in normal thermodynamic condition. The study is based on a sequential approach,
where a classical Monte Carlo simulation of the solvated system is performed to generate the different solute–
solvent configurations to be used in the following quantum mechanics calculations of magnetic properties. We
find that the environment polarization effect shields the unprotonated nitrogens, with solvent shifts for the magnetic shieldings between +10.52 and +48.95 ppm. Protonated and amino nitrogens are less shielded by
amounts of −17.77 and +0.22 ppm. The results obtained from supermolecule calculations show that protonated
and amino nitrogen magnetic shieldings are particularly sensitive to the hydrogen bond interactions, with solvent shifts between −5.48 and −33.42 ppm, when the first microsolvation shell is explicitly considered. In addition, the supermolecular calculations also show a marked deshielding effect for the hydrogens of the protonated
nitrogens, with solvent shifts between −2.43 and −5.12 ppm. There is an overall agreement between the theoretical predictions for the 1
H and 15N chemical shifts and the available experimental results.
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Magnetic properties, Solvent effect, Sequential QM/MM method
Citação
COLHERINHAS, G. et al On the calculation of magnetic properties of nucleic acids in liquid water with the sequential QM/MM method. Journal of Molecular Liquids, Amsterdam, v. 294, e111611, 2019. DOI: 10.1016/j.molliq.2019.111611. Disponível em: https://www.sciencedirect.com/science/article/pii/S0167732219334658. Acesso em: 1 mar. 2024.