Solvation free energies of nucleic acid bases in ionic liquids

被引：11
|
作者：
Jumbri, Khairulazhar [1 ,2 ]
Micaelo, Nuno M. [3 ]
Rahman, Mohd Basyaruddin Abdul [1 ]
机构：
[1] Univ Putra Malaysia, Dept Chem, Enzyme & Microbial Technol Res Ctr EMTech, Fac Sci, Serdang, Selangor, Malaysia
[2] Univ Teknol PETRONAS, Ctr Res Ion Liquids CORILs, Seri Iskandar, Perak, Malaysia
[3] Univ Minho, Ctr Chem, Braga, Portugal
来源：
MOLECULAR SIMULATION | 2017年 / 43卷 / 01期
关键词：
Bennett acceptance ratio; ionic liquids; molecular dynamics; nucleic acid bases; solvation free energy; HYDRATION FREE-ENERGIES; CONTINUUM MODEL; SOLVENT POLARIZATION; MOLECULAR-DYNAMICS; FORCE-FIELD; DNA; NUCLEOBASES; STABILITY; WATER; AFFINITIES;
D O I：
10.1080/08927022.2016.1227075
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
The solvation free energies of five nucleic acid bases in [C(n)bim]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.
引用
收藏
页码：19 / 27
页数：9
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