Solvation free energies of nucleic acid bases in ionic liquids

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 n...

Full description

Main Authors: Jumbri, K., Micaelo, N.M., Abdul Rahman, M.B.
Format: Article
Institution: Universiti Teknologi Petronas
Record Id / ISBN-0: utp-eprints.19654 /
Published: Taylor and Francis Ltd. 2017
Online Access: https://www.scopus.com/inward/record.uri?eid=2-s2.0-84988642789&doi=10.1080%2f08927022.2016.1227075&partnerID=40&md5=cec139d40ef68ad3490c25294000787c
http://eprints.utp.edu.my/19654/
Tags: Add Tag
No Tags, Be the first to tag this record!
id utp-eprints.19654
recordtype eprints
spelling utp-eprints.196542018-04-20T07:25:15Z Solvation free energies of nucleic acid bases in ionic liquids Jumbri, K. Micaelo, N.M. Abdul Rahman, M.B. 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. Taylor and Francis Ltd. 2017 Article PeerReviewed https://www.scopus.com/inward/record.uri?eid=2-s2.0-84988642789&doi=10.1080%2f08927022.2016.1227075&partnerID=40&md5=cec139d40ef68ad3490c25294000787c 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. http://eprints.utp.edu.my/19654/
institution Universiti Teknologi Petronas
collection UTP Institutional Repository
description 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.
format Article
author Jumbri, K.
Micaelo, N.M.
Abdul Rahman, M.B.
spellingShingle Jumbri, K.
Micaelo, N.M.
Abdul Rahman, M.B.
Solvation free energies of nucleic acid bases in ionic liquids
author_sort Jumbri, K.
title Solvation free energies of nucleic acid bases in ionic liquids
title_short Solvation free energies of nucleic acid bases in ionic liquids
title_full Solvation free energies of nucleic acid bases in ionic liquids
title_fullStr Solvation free energies of nucleic acid bases in ionic liquids
title_full_unstemmed Solvation free energies of nucleic acid bases in ionic liquids
title_sort solvation free energies of nucleic acid bases in ionic liquids
publisher Taylor and Francis Ltd.
publishDate 2017
url https://www.scopus.com/inward/record.uri?eid=2-s2.0-84988642789&doi=10.1080%2f08927022.2016.1227075&partnerID=40&md5=cec139d40ef68ad3490c25294000787c
http://eprints.utp.edu.my/19654/
_version_ 1741196241603133440
score 11.62408

Similar Items