NPCoronaPredict:\nA Computational Pipeline for the\nPrediction of the Nanoparticle–Biomolecule Corona

The corona of a nanoparticle immersed in a biological\nfluid is of key importance\nto its eventual fate and bioactivity in the environment or inside\nlive tissues. It is critical to have insight into both the underlying\nbionano interactions and the corona composition to ensure biocompatibility\nof novel engineered nanomaterials. A prediction of these properties\nin silico requires the successful spanning of multiple orders of magnitude\nof both time and physical dimensions to produce results in a reasonable\namount of time, necessitating the development of a multiscale modeling\napproach. Here, we present the NPCoronaPredict open-source software\npackage: a suite of software tools to enable this prediction for complex\nmulticomponent nanomaterials in essentially arbitrary biological fluids,\nor more generally any medium containing organic molecules. The package\nintegrates several recent physics-based computational models and a\nlibrary of both physics-based and data-driven parametrizations for\nnanomaterials and organic molecules. We describe the underlying theoretical\nbackground and the package functionality from the design of multicomponent\nNPs through to the evaluation of the corona.