Staff View: Correlation between polar surface area and bioferroelectricity in DNA and RNA nucleobases

Correlation between polar surface area and bioferroelectricity in DNA and RNA nucleobases

Abstract.: We have performed computational molecular modelling to study the polarization switching and hysteresis loop behaviours of DNA and RNA nucleobases using the PM3 semi-empirical quantum mechanical approaches. All the nucleobases: adenine (A), thymine (T), guanine (G), cytosine (C), and uraci...

Full description

Saved in:

Bibliographic Details
Main Authors:	Yam, See Chuan, Zain, Sharifuddin Md, Lee, Vannajan Sanghiran, Chew, Khian Hooi
Format:	Article
Published:	Springer Verlag 2018
Subjects:	Q Science (General) QC Physics QD Chemistry
Online Access:	http://eprints.um.edu.my/20328/ https://doi.org/10.1140/epje/i2018-11696-5
Tags:	Add Tag No Tags, Be the first to tag this record!

id	my.um.eprints.20328
record_format	eprints
spelling	my.um.eprints.203282019-02-15T07:48:04Z http://eprints.um.edu.my/20328/ Correlation between polar surface area and bioferroelectricity in DNA and RNA nucleobases Yam, See Chuan Zain, Sharifuddin Md Lee, Vannajan Sanghiran Chew, Khian Hooi Q Science (General) QC Physics QD Chemistry Abstract.: We have performed computational molecular modelling to study the polarization switching and hysteresis loop behaviours of DNA and RNA nucleobases using the PM3 semi-empirical quantum mechanical approaches. All the nucleobases: adenine (A), thymine (T), guanine (G), cytosine (C), and uracil (U) were modelled. Our study indicates that all the nucleobases exhibit a zero-field polarization due to the presence of polar atoms or molecules such as amidogen and carbonyl. The shape of polarization Pversus an applied electric field E hysteresis loop is square, implying typical ferroelectrics behaviour. The total energy U as a function of an applied electric field E exhibits a butterfly-like loop. The presence of zero-field polarization and ferroelectrics hysteresis loop behaviours in nucleobases may support the hypothesis of the existence of bioferroelectricity in DNA and RNA. We also found an interesting relationship between the minimum electric field required for switching EC and the ratio of the topological polar surface area (TPSA) to the total surface area (TSA) of a nucleobase. In particular, the EC of a nucleobase is inversely proportional to the TPSA/TSA ratio. This work may provide useful information for understanding the possible existence of ferroelectricity in biomaterials. Springer Verlag 2018 Article PeerReviewed Yam, See Chuan and Zain, Sharifuddin Md and Lee, Vannajan Sanghiran and Chew, Khian Hooi (2018) Correlation between polar surface area and bioferroelectricity in DNA and RNA nucleobases. The European Physical Journal E, 41 (7). p. 86. ISSN 1292-8941 https://doi.org/10.1140/epje/i2018-11696-5 doi:10.1140/epje/i2018-11696-5
institution	Universiti Malaya
building	UM Library
collection	Institutional Repository
continent	Asia
country	Malaysia
content_provider	Universiti Malaya
content_source	UM Research Repository
url_provider	http://eprints.um.edu.my/
topic	Q Science (General) QC Physics QD Chemistry
spellingShingle	Q Science (General) QC Physics QD Chemistry Yam, See Chuan Zain, Sharifuddin Md Lee, Vannajan Sanghiran Chew, Khian Hooi Correlation between polar surface area and bioferroelectricity in DNA and RNA nucleobases
description	Abstract.: We have performed computational molecular modelling to study the polarization switching and hysteresis loop behaviours of DNA and RNA nucleobases using the PM3 semi-empirical quantum mechanical approaches. All the nucleobases: adenine (A), thymine (T), guanine (G), cytosine (C), and uracil (U) were modelled. Our study indicates that all the nucleobases exhibit a zero-field polarization due to the presence of polar atoms or molecules such as amidogen and carbonyl. The shape of polarization Pversus an applied electric field E hysteresis loop is square, implying typical ferroelectrics behaviour. The total energy U as a function of an applied electric field E exhibits a butterfly-like loop. The presence of zero-field polarization and ferroelectrics hysteresis loop behaviours in nucleobases may support the hypothesis of the existence of bioferroelectricity in DNA and RNA. We also found an interesting relationship between the minimum electric field required for switching EC and the ratio of the topological polar surface area (TPSA) to the total surface area (TSA) of a nucleobase. In particular, the EC of a nucleobase is inversely proportional to the TPSA/TSA ratio. This work may provide useful information for understanding the possible existence of ferroelectricity in biomaterials.
format	Article
author	Yam, See Chuan Zain, Sharifuddin Md Lee, Vannajan Sanghiran Chew, Khian Hooi
author_facet	Yam, See Chuan Zain, Sharifuddin Md Lee, Vannajan Sanghiran Chew, Khian Hooi
author_sort	Yam, See Chuan
title	Correlation between polar surface area and bioferroelectricity in DNA and RNA nucleobases
title_short	Correlation between polar surface area and bioferroelectricity in DNA and RNA nucleobases
title_full	Correlation between polar surface area and bioferroelectricity in DNA and RNA nucleobases
title_fullStr	Correlation between polar surface area and bioferroelectricity in DNA and RNA nucleobases
title_full_unstemmed	Correlation between polar surface area and bioferroelectricity in DNA and RNA nucleobases
title_sort	correlation between polar surface area and bioferroelectricity in dna and rna nucleobases
publisher	Springer Verlag
publishDate	2018
url	http://eprints.um.edu.my/20328/ https://doi.org/10.1140/epje/i2018-11696-5
_version_	1643691246879768576
score	13.211869

Correlation between polar surface area and bioferroelectricity in DNA and RNA nucleobases

Similar Items