Characteristics And Molecular Recognition Mechanism Of Nucleic Acid Base Non-covalent Interaction On The Surface Of Low-dimensional Carbon Materials

The molecular recognition of different bases in ribonucleic acid is an important demand in the field of biochemical engineering.This problem is an important bottleneck restricting the rapid,efficient and accurate realization of gene sequencing,which is of great significance for digital diagnosis,drug research and development,and human health.Therefore,it is an important development direction to develop new probe technology to recognize different bases.Carbon nanomaterials with unique geometric structure and electronic properties have shown great application prospects in the field of substance detection.It is an important scientific issue in base molecular recognition to study the interaction between different nucleic acid bases and carbon nanosubstrate materials and the internal mechanism.In this dissertation,different dimensions of carbon-based material substrates,such as graphene,graphyne,carbon nanotubes and fullerenes,are considered to study the non-covalent bond interaction mechanism of base molecules on their surfaces,and to study the electron transport characteristics of the adsorption of bases by carbon nanoparticles.The interaction mechanism and adsorption characteristics of five bases A,C,G,T and U adsorbed on a series of low dimensional nano carbon surface were studied by using the first principles density functional theory calculation system.The electron transport properties of base molecules adsorbed on the surface of graphene,graphylene,fullerene and carbon nanotubes were further studied by using non-equilibrium Green’s function calculation system,which provides a new idea for exploring the use of carbon nanomaterials for nucleic acid base identification.The main contents are as follows:(1)The dimensional dominant effect of the interaction between nucleic acid bases and carbon nanoparticles was elucidated.Firstly,the energy and structure characteristics of base molecules adsorbed on graphene,carbon nanotubes and fullerene surfaces were obtained based on DFT calculations with dispersion correction.By means of energy decomposition analysis and reduced density gradient analysis,the interaction of nucleic acid bases on the surface of carbon-based solid was investigated quantitatively and qualitatively,and the physical nature of the interaction was revealed.The deterministic effect of material dimension on the adsorption of nucleic acid base molecules on different carbon substrates and the internal mechanism were discussed.This is mainly because the three carbon substrates have different periodic dimensions and the electron motion and surface electron properties are affected by the low-dimensional quantum domain effect.These works explain the dimensional-dominant effect of the interaction between nucleic acid bases and carbon nanoparticles.(2)The dimensional dominant effect of the interaction between nucleic acid bases and carbon nanoparticles was elucidated.Firstly,the energy and structure characteristics of base molecules adsorbed on graphene,carbon nanotubes and fullerene surfaces were obtained based on DFT calculations with dispersion correction.By means of energy decomposition analysis and reduced density gradient analysis,the interaction of nucleic acid bases on the surface of carbon-based solid was investigated quantitatively and qualitatively,and the physical nature of the interaction was revealed.The deterministic effect of material dimension on the adsorption of nucleic acid base molecules on different carbon substrates and the internal mechanism were discussed.This is mainly because the three carbon substrates have different periodic dimensions and the electron motion and surface electron properties are affected by the low-dimensional quantum domain effect These works explain the dimensional-dominant effect of the interaction between nucleic acid bases and carbon nanoparticles.