Theoretical study on the interaction of nucleotides on two-dimensional atomically thin graphene and molybdenum disulfide

Abstract 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.