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Theoretical study on the interaction of nucleotides on two-dimensional atomically thin graphene and molybdenum disulfide
KTH, Skolan för bioteknologi (BIO), Teoretisk kemi och biologi.
2017 (Engelska)Ingår i: FlatChem, ISSN 2452-2627, Vol. 2, s. 8-14Artikel i tidskrift (Refereegranskat) 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.

Ort, förlag, år, upplaga, sidor
Elsevier B.V. , 2017. Vol. 2, s. 8-14
Nyckelord [en]
Density functional theory, Free energy calculation, Graphene, MoS2, Two-dimensional material
Nationell ämneskategori
Teoretisk kemi
Identifikatorer
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
Anmärkning

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

Tillgänglig från: 2017-11-24 Skapad: 2017-11-24 Senast uppdaterad: 2017-11-24Bibliografiskt granskad

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