Speaker
Description
Carbon nanomaterials have revolutionized the field of biomedicine, offering opportunities for their diverse applications. Their unique tunable physicochemical, optical, mechanical and electronic properties make them ideal candidates for a wide range of biomedical applications. Carbon nanomaterials, including carbon nanotubes, graphene, and carbon dots, have shown remarkable promise in areas such as drug delivery, tissue engineering, biosensing, and imaging. However, to harness their full potential and ensure their safe and efficient use, it is crucial to gain a comprehensive understanding of their interactions with biomaterials at the molecular level. For this, experimental techniques yet lack the required atomistic resolution and therefore we can rely on molecular dynamics simulations, which can provide valuable insights into the underlying mechanisms governing the biocompatibility of carbon nanomaterials.
Here we focus on the modeling of interactions of carbon dots (CDs) and graphene derivatives with biomolecules. We investigated the interactions of CDs with nucleic acids and identified preferential modes of interaction between CDs and various nucleic acid shapes. Further, we focused on understanding of the behaviour of graphene derivatives on larger scales and their interactions with complex lipid membranes in coarse-grained resolution. Through these simulations, we elucidated the nature of interactions between graphene derivatives and lipid membranes, providing insights into graphene-membrane interactions and the effect of graphene on membrane lipid organization.
The simulations of bio-nano interface bring new challenges in their setup, as they require mutually compatible force fields for both bio- and nanomaterials. We present here a complex approach to simulations of the bio-nano interface in multiscale resolution, necessary for capturing the required level of details. These simulations can be a start of in-silico studies on nanotoxicity of the nanomaterials or used for targeted design increasing their biocompatibility.
