loading
Papers Papers/2022 Papers Papers/2022

Research.Publish.Connect.

Paper

Paper Unlock

Authors: W. N. Zaharim 1 ; S. Sulaiman 2 ; S. N. Abu Bakar 3 ; N. E. Ismail 3 ; H. Rozak 4 and I. Watanabe 4

Affiliations: 1 Computational Chemistry and Physics Laboratory, School of Distance Education, Universiti Sains Malaysia, Pulau Pinang 11800,, Malaysia ; 2 Computational Chemistry and Physics Laboratory, School of Distance Education, Universiti Sains Malaysia, Pulau Pinang 11800, USM-RIKEN International Center for Ageing Science, School of Distance Education, Universiti Sains Malaysia, Pulau Pinang 11800, Malaysia ; 3 Computational Chemistry and Physics Laboratory, School of Distance Education, Universiti Sains Malaysia, Pulau Pinang 11800, Malaysia ; 4 Computational Chemistry and Physics Laboratory, School of Distance Education, Universiti Sains Malaysia, Pulau Pinang 11800, Advanced Meson Science Laboratory, RIKEN Nishina Center, Wako, Saitama 351-0198, Malaysia

Keyword(s): DNA, electron transport, Density Functional Theory, electronic structure.

Abstract: DFT cluster method was employed to investigate the electronic structures of guanine and cytosine in the form of nucleobase and nucleotide. All calculations were performed at the B3LYP/6-311++G (d,p) level. From the computational study, the presence of methyl group or sugar phosphate group to the nucleic acid bases has a direct effect on the structure of the system. The planar structure of the nitrogenous base is maintained after geometry optimization procedure. No significant difference was found in the charge distribution in nucleobase and nucleotide for both guanine and cytosine. The ionization energy for guanine is found to be lower than that for cytosine. The HOMO-LUMO gap is lower for both guanine and cytosine in the nucleobase form. The calculated dipole moment shows that guanine is more polarized than cytosine.

CC BY-NC-ND 4.0

Sign In Guest: Register as new SciTePress user now for free.

Sign In SciTePress user: please login.

PDF ImageMy Papers

You are not signed in, therefore limits apply to your IP address 3.137.172.68

In the current month:
Recent papers: 100 available of 100 total
2+ years older papers: 200 available of 200 total

Paper citation in several formats:
Zaharim, W.; Sulaiman, S.; Abu Bakar, S.; Ismail, N.; Rozak, H. and Watanabe, I. (2020). Density Functional Theory Studies on Guanine and Cytosine. In Proceedings of the 7th International Conference on Multidisciplinary Research - ICMR; ISBN 978-989-758-437-4; ISSN 2184-5166, SciTePress, pages 85-91. DOI: 10.5220/0008887000850091

@conference{icmr20,
author={W. N. Zaharim. and S. Sulaiman. and S. N. {Abu Bakar}. and N. E. Ismail. and H. Rozak. and I. Watanabe.},
title={Density Functional Theory Studies on Guanine and Cytosine},
booktitle={Proceedings of the 7th International Conference on Multidisciplinary Research - ICMR},
year={2020},
pages={85-91},
publisher={SciTePress},
organization={INSTICC},
doi={10.5220/0008887000850091},
isbn={978-989-758-437-4},
issn={2184-5166},
}

TY - CONF

JO - Proceedings of the 7th International Conference on Multidisciplinary Research - ICMR
TI - Density Functional Theory Studies on Guanine and Cytosine
SN - 978-989-758-437-4
IS - 2184-5166
AU - Zaharim, W.
AU - Sulaiman, S.
AU - Abu Bakar, S.
AU - Ismail, N.
AU - Rozak, H.
AU - Watanabe, I.
PY - 2020
SP - 85
EP - 91
DO - 10.5220/0008887000850091
PB - SciTePress

- Science and Technology Publications, Lda.
RESOURCES

Proceedings

Papers

Authors

Ontology

CONTACTS

Science and Technology Publications, Lda
Avenida de S. Francisco Xavier, Lote 7 Cv. C,
2900-616 Setúbal, Portugal.

Phone: +351 265 520 185 (National fixed network call)
Fax: +351 265 520 186
Email: info@scitepress.org

EXTERNAL LINKS

PRIMORIS

INSTICC

SCITEVENTS

CROSSREF

PROCEEDINGS SUBMITTED FOR INDEXATION BY:

dblp

Ei Compendex

SCOPUS

Semantic Scholar

Google Scholar

Microsoft Academic