Biosolvation Nature of Ionic Liquids: Molecular Dynamics Simulation of Methylated Nucleobases in Hydrated 1-Ethyl-3-methylimidazolium Acetate

Dasari, Sathish and Mallik, Bhabani Shankar (2018) Biosolvation Nature of Ionic Liquids: Molecular Dynamics Simulation of Methylated Nucleobases in Hydrated 1-Ethyl-3-methylimidazolium Acetate. ACS Omega, 3 (7). pp. 8344-8354. ISSN 2470-1343

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Abstract

Solvation free energies of methylated nucleobases were calculated in pure and hydrated 1-ethyl-3-methylimidazolium acetate, [Emim][Ac], ionic liquid, and pure water using classical molecular dynamics simulations using multistate Bennett’s acceptance ratio method. The calculated solvation free energies in pure water were compared with the previous experimental and theoretical findings and found to be in agreement. We observe that the solvation free energy of methylated nucleobases is more in the pure ionic liquid compared to that in the pure water and on changing the mole fraction of water in the ionic liquid, the solvation free energy decreases gradually. Comparing the Coulombic and van der Waals contribution to the solvation free energy, electrostatic contribution is more compared to that of the latter for all nucleobases. To obtain the atomistic details and explain the solvation mechanism, we calculated radial distribution functions (RDFs), spatial distribution functions (SDFs), and stacking angle distribution of cations to the nucleobases. From RDFs and SDFs, we find that the acetate anions of the ionic liquid are forming strong hydrogen bonds with the amine hydrogen atoms of the nucleobases. These hydrogen bonds contribute to the major part of the Coulombic contribution to the solvation free energy. Stacking of cations to the nucleobases is primarily due to the van der Waals contribution to the solvation free energy.

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IITH Creators:
IITH CreatorsORCiD
Mallik, Bhabani Shankarhttp://orcid.org/0000-0001-9657-1497
Item Type: Article
Subjects: Chemistry
Divisions: Department of Chemistry
Depositing User: Team Library
Date Deposited: 10 Aug 2018 04:02
Last Modified: 10 Aug 2018 04:02
URI: http://raiith.iith.ac.in/id/eprint/4383
Publisher URL: http://doi.org/10.1021/acsomega.8b01231
OA policy: http://www.sherpa.ac.uk/romeo/issn/2470-1343/
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