TY - DATA T1 - Solvation free energies of nucleic acid bases in ionic liquids PY - 2016/09/22 AU - Khairulazhar Jumbri AU - Nuno M. Micaelo AU - Mohd Basyaruddin Abdul Rahman UR - https://tandf.figshare.com/articles/journal_contribution/Solvation_free_energies_of_nucleic_acid_bases_in_ionic_liquids/3848397 DO - 10.6084/m9.figshare.3848397.v1 L4 - https://ndownloader.figshare.com/files/6021990 KW - Bennett acceptance ratio KW - ionic liquids KW - molecular dynamics KW - nucleic acid bases KW - solvation free energy N2 - 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. ER -