eprintid: 8998
rev_number: 2
eprint_status: archive
userid: 1
dir: disk0/00/00/89/98
datestamp: 2023-11-09 16:20:56
lastmod: 2023-11-09 16:20:56
status_changed: 2023-11-09 16:14:02
type: article
metadata_visibility: show
creators_name: Jumbri, K.
creators_name: Micaelo, N.M.
creators_name: Abdul Rahman, M.B.
title: Solvation free energies of nucleic acid bases in ionic liquids
ispublished: pub
keywords: Bioinformatics; Biomolecules; Hydrogen bonds; Ionic liquids; Molecular dynamics; Nucleic acids; Solvation, Bennett acceptance ratio; Hydrogen bonding interactions; Ionic liquid (ils); Molecular dynamics simulations; Nucleic acid basis; Polar sites; Solvation free energies; Solvation mechanism, Free energy
note: cited By 12
abstract: 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 ILs� ions significantly contributed to the solvation mechanism. © 2016 Informa UK Limited, trading as Taylor & Francis Group.
date: 2017
publisher: Taylor and Francis Ltd.
official_url: https://www.scopus.com/inward/record.uri?eid=2-s2.0-84988642789&doi=10.1080%2f08927022.2016.1227075&partnerID=40&md5=cec139d40ef68ad3490c25294000787c
id_number: 10.1080/08927022.2016.1227075
full_text_status: none
publication: Molecular Simulation
volume: 43
number: 1
pagerange: 19-27
refereed: TRUE
issn: 08927022
citation:   Jumbri, K. and Micaelo, N.M. and Abdul Rahman, M.B.  (2017) Solvation free energies of nucleic acid bases in ionic liquids.  Molecular Simulation, 43 (1).  pp. 19-27.  ISSN 08927022