| Summary: | 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. © 2022 Author(s).
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