TY  - JOUR
EP  - 27
SN  - 08927022
PB  - Taylor and Francis Ltd.
SP  - 19
TI  - Solvation free energies of nucleic acid bases in ionic liquids
N1  - cited By 12
AV  - none
VL  - 43
UR  - https://www.scopus.com/inward/record.uri?eid=2-s2.0-84988642789&doi=10.1080%2f08927022.2016.1227075&partnerID=40&md5=cec139d40ef68ad3490c25294000787c
A1  - Jumbri, K.
A1  - Micaelo, N.M.
A1  - Abdul Rahman, M.B.
JF  - Molecular Simulation
Y1  - 2017///
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
ID  - scholars8998
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.
IS  - 1
ER  -