Computational modelling of bionano interface

Abstract

Abstract The interface between inorganic and biological materials plays a crucial role in vital technological applications ranging from food processing and cosmetics to medicine but presents enormous technical challenges for computational modellers. These challenges stem from both conceptual and technical roots: the lengthscale and timescale gaps between the essential interactions and the properties of interest and the differences between the models of inorganic and biological materials. Research efforts of the last decade have led to significant advances in computational modelling of the bionano interface and allowed the construction of quantitative predictive models for both the structure of this interface and material functionalities based on descriptors obtained from the interface. In this work, we discuss advances in the field of bionano interface modelling and outline the directions of its further development.