Change search
CiteExportLink to record
Permanent link

Direct link
Cite
Citation style
  • apa
  • harvard1
  • ieee
  • modern-language-association-8th-edition
  • vancouver
  • Other style
More styles
Language
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Other locale
More languages
Output format
  • html
  • text
  • asciidoc
  • rtf
Theoretical study on the interaction of nucleotides on two-dimensional atomically thin graphene and molybdenum disulfide
KTH, School of Biotechnology (BIO), Theoretical Chemistry and Biology.
2017 (English)In: FlatChem, ISSN 2452-2627, Vol. 2, p. 8-14Article in journal (Refereed) Published
Abstract [en]

In this work, the interaction between single nucleotide and polynucleotides composed of different nucleotides and two-dimensional (2D) materials (graphene and MoS2) were investigated through first principles calculations and molecular dynamics (MD) simulation. The binding energy strength between single nucleotide and graphene is G > C > A > T, and it is G > A > C > T between single nucleotide and MoS2, derived from density function density (DFT) calculations. The binding strength between polynucleotide and graphene is A6 > G6 > T6 > C6, and the order is G6 > A6 > C6 > T6 of binding strength between polynucleotide and MoS2, calculated from molecular dynamics simulation. The average binding free energy for different single nucleotide A, T, C, G (polynucleotides A6, T6, C6, G6) on graphene sheet is −4.17 kcal/mol (-10.04 kcal/mol), and it is about −2.29 kcal/mol (-2.24 kcal/mol) on MoS2 surface. The binding strength for different single nucleotide (polynucleotides) on graphene sheets is around 2 times (4 times) stronger than that between nucleotide (polynucleotides) and MoS2 surface. The different absorption strength of nucleotides on these two-dimensional materials may be utilized for different promising applications.

Place, publisher, year, edition, pages
Elsevier B.V. , 2017. Vol. 2, p. 8-14
Keyword [en]
Density functional theory, Free energy calculation, Graphene, MoS2, Two-dimensional material
National Category
Theoretical Chemistry
Identifiers
URN: urn:nbn:se:kth:diva-216538DOI: 10.1016/j.flatc.2017.02.001Scopus ID: 2-s2.0-85019620591OAI: oai:DiVA.org:kth-216538DiVA, id: diva2:1160209
Note

Funding details: 21403049, NSFC, National Natural Science Foundation of China; Funding details: 21503186, NSFC, National Natural Science Foundation of China; Funding details: 21674032, NSFC, National Natural Science Foundation of China; Funding text: We acknowledge financial support by the National Natural Science Foundation of China (Grant Nos. 21503186, Nos. 21403049, 21674032), Qianjiang Talents Program of Zhejiang Provice (Nos. QJD1602011).

QC 20171124

Available from: 2017-11-24 Created: 2017-11-24 Last updated: 2017-11-24Bibliographically approved

Open Access in DiVA

No full text in DiVA

Other links

Publisher's full textScopus

Authority records BETA

Hu, Wei

Search in DiVA

By author/editor
Hu, Wei
By organisation
Theoretical Chemistry and Biology
Theoretical Chemistry

Search outside of DiVA

GoogleGoogle Scholar

doi
urn-nbn

Altmetric score

doi
urn-nbn
Total: 20 hits
CiteExportLink to record
Permanent link

Direct link
Cite
Citation style
  • apa
  • harvard1
  • ieee
  • modern-language-association-8th-edition
  • vancouver
  • Other style
More styles
Language
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Other locale
More languages
Output format
  • html
  • text
  • asciidoc
  • rtf