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2D materials have motivated tremendous interest and exciting research avenues in the next-generation medicine and technological perspectives at nanoscale. Biomolecular recognition of an array of probe molecules starting from therapeutic drugs, organic molecules, amino acids, DNA oligonucleotides to highly complex protein assemblies have been realized, that integrates the electronic and optical properties of nanomaterials for myriad applications. Two challenging research areas in application of 2D materials is highlighted in the talk: (1) functionalization of chemotherapeutic biomolecules pyrazinamide and acetaminophen on silicene, SiC, phosphorene, BN and graphene, and (2) self-assembled DNA nucleobase namely guanine on graphene at the substrate-solvent interface. Atomistic insights on the functionalization, nature of interaction, energetics, and patterned growth and self-assembly of biomolecules is discussed using density functional theory (DFT) and molecular dynamics (MD) simulation methods. The open challenging questions in biomolecular recognition of functional molecules on 2D material are discussed which constitutes the basis for rational design of bioconjugated complexes and offers the desired functionality for nanoscale applications.



Emergent frontiers in 2D nanomaterials for biomolecular recognition and self-assembly

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