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Solvation free energies of nucleic acid bases in ionic liquids |
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| Authors: | Khairulazhar Jumbri Nuno M. Micaelo |
| Affiliation: | 1. Faculty of Science, Department of Chemistry, Enzyme and Microbial Technology Research Centre (EMTech), Universiti Putra Malaysia, Serdang, Selangor, Malaysia;2. Centre of Research in Ionic Liquids (CORILs), Universiti Teknologi PETRONAS, Seri Iskandar, Perak, Malaysia;3. Chemistry Centre, Minho University, Braga, Portugal |
| Abstract: | The solvation free energies of five nucleic acid bases in [Cnbim]Br (where n = 2, 4, 6) ionic liquids (ILs) were computed using the Bennett acceptance ratio (BAR) method employing molecular dynamics simulations. The computed free energies using BAR were in agreement with other methods. The large and negative predicted free energies of the bases in ILs indicated that the bases were better solvated in the ILs rather than in water. Hydrogen bonding interactions between polar sites of the bases and ILs’ ions significantly contributed to the solvation mechanism. |
| Keywords: | Bennett acceptance ratio ionic liquids molecular dynamics nucleic acid bases solvation free energy |