Designing safer nanomaterials and medicines with the aid of supercomputers

The field of nanotechnology is rapidly advancing and has the potential to revolutionise a wide range of industries, from medicine to electronics to energy. Nanomaterials, in particular, are utilised in the development of nanomedicines. Therefore, it is crucial to understand the interactions between nanomaterials and biological systems, such as cellular membranes, by carrying out systematic investigations on the pathological responses and molecular mechanisms in order to safely design, apply, and regulate novel engineered nanomaterials, in particular, 2D nanomaterials.

To date, most of the available data has been accumulated from studies on graphene-based materials. The results from these studies have shown that material geometries such as size and shape influence 2D materials’ interaction with cell membranes, and that sharp edges from graphene sheets can spontaneously penetrate cell membrane, leading to lipid extraction and membrane damage.

However, little is known about the biological interaction mechanisms of emerging 2D materials such as hexagonal boron nitride (hBN), a material which has great potential for application as substrates for electronic and optoelectronic devices, and as building blocks for engineered nanocomposites. What happens to a cell membrane upon the penetration of 2D materials with different sizes and shapes? How does hBN nanosheets interact with cell membranes? What is the driving force and the underlying mechanisms of such interactions.