TY  - JOUR
N2  - The solvation free energies of five nucleic acid bases in CnbimBr (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 ILsâ?? ions significantly contributed to the solvation mechanism. © 2016 Informa UK Limited, trading as Taylor & Francis Group.
Y1  - 2017///
ID  - scholars8998
VL  - 43
KW  - Bioinformatics; Biomolecules; Hydrogen bonds; Ionic liquids; Molecular dynamics; Nucleic acids; Solvation
KW  -  Bennett acceptance ratio; Hydrogen bonding interactions; Ionic liquid (ils); Molecular dynamics simulations; Nucleic acid basis; Polar sites; Solvation free energies; Solvation mechanism
KW  -  Free energy
AV  - none
UR  - https://www.scopus.com/inward/record.uri?eid=2-s2.0-84988642789&doi=10.1080%2f08927022.2016.1227075&partnerID=40&md5=cec139d40ef68ad3490c25294000787c
SP  - 19
PB  - Taylor and Francis Ltd.
A1  - Jumbri, K.
A1  - Micaelo, N.M.
A1  - Abdul Rahman, M.B.
SN  - 08927022
IS  - 1
N1  - cited By 12
TI  - Solvation free energies of nucleic acid bases in ionic liquids
JF  - Molecular Simulation
EP  - 27
ER  -