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 such as drug delivery, 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 carbon dots (CDs) and their interactions with biomolecules. Using our dedicated builder (cd-builder.upol.cz), we generated structures and topologies of CDs for simulations. We specifically investigated the interaction of CDs with biomolecules, particularly nucleic acids. Through simulations, we identified preferential modes of interaction between CDs and various nucleic acid shapes, varying their type and complexity. Such simulations require a careful choice of simulation set-up compatible with each system part. The simulations show the effect of CDs on the structure of the nucleic acid, however in a different way than known DNA poisons.
Further, we focused on understanding of the behaviour of graphene derivatives and their interactions with complex lipid membranes in multiscale 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 organization.
We present a complex approach to simulations of the bio-nano interface in multiscale resolution, necessary for capturing the required level on details. These simulations can be a start of in-silico studies on nanotoxicity of the nanomaterials or used for targeted design increasing their biocompatibility.
