Quantum mechanical studies of 2D nanobiohybrids

S. G. Stepanian, L. Adamowicz

Research output: Contribution to journalArticlepeer-review

Abstract

We considered the recent application of quantum mechanical methods for studying the structure, interaction energies, as well as vibrational and electronic spectra of complexes of 2D nanomaterials (graphene, graphene oxide) with biological molecules. We analyzed how to overcome the main problems arising in computational studies of 2D nanobiohybrids, namely, the large size of systems, the nonuniformity of 2D nanomaterials, the need to use methods that can correctly take into account dispersion interactions. An analysis of the results of quantum mechanical studies, published over the recent decade, showed that the development of theoretical calculation methods and a significant increase in the productivity of computing technology made it possible to calculate not only the structure and interaction energies of nanobiosystems, but also their vibrational and electronic spectra.

Original languageEnglish (US)
Pages (from-to)315-323
Number of pages9
JournalFizika Nizkikh Temperatur
Volume48
Issue number4
StatePublished - Apr 2022
Externally publishedYes

Keywords

  • 2D nanomaterials
  • DFT
  • biomolecules
  • graphene
  • graphene oxide
  • nanobiohybrids
  • nucleic acid bases
  • quantum mechanical calculations

ASJC Scopus subject areas

  • General Physics and Astronomy

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