Multiscale modelling of food protein adsorption on solid surfaces

Organic-inorganic interactions are crucial factors that impact the safety and performance of nanomaterials in a variety of critical fields, including medicine and food safety. Understanding the complex nature of these interactions is essential since they are present in numerous vital technological applications. This study underscores the importance of identifying the primary drivers of these interactions and elucidates their impact on the behavior of nanomaterials. The experimental exploration of organic-inorganic interactions poses major challenges due to the vast complexity and variability inherent in biological systems. The challenges become more complex when considering the wide spectrum of potential interactions and their dynamic nature. The intricate nature of these interactions often necessitates resource-intensive and time-consuming experimental screenings to identify the most suitable complementary pair of biomolecule and nanomaterial. To overcome these challenges, a diverse range of computational models are available to address the limitations of experimental methodologies. This work aims to provide a flexible framework capable of capturing the essence of organic biomolecule-inorganic surface interactions across diverse molecular compositions and surface types at different resolutions. Using interactions between milk proteins and metals as an illustrative example, we will demonstrate the capability of our computational model across a broad spectrum of biomolecules and surfaces.