NPCoronaPredict: A Computational Pipeline for the Prediction of the Nanoparticle–Biomolecule Corona

The corona of a nanoparticle immersed in a biological
fluid is of key importance
to its eventual fate and bioactivity in the environment or inside
live tissues. It is critical to have insight into both the underlying
bionano interactions and the corona composition to ensure biocompatibility
of novel engineered nanomaterials. A prediction of these properties
in silico requires the successful spanning of multiple orders of magnitude
of both time and physical dimensions to produce results in a reasonable
amount of time, necessitating the development of a multiscale modeling
approach. Here, we present the NPCoronaPredict open-source software
package: a suite of software tools to enable this prediction for complex
multicomponent nanomaterials in essentially arbitrary biological fluids,
or more generally any medium containing organic molecules. The package
integrates several recent physics-based computational models and a
library of both physics-based and data-driven parametrizations for
nanomaterials and organic molecules. We describe the underlying theoretical
background and the package functionality from the design of multicomponent
NPs through to the evaluation of the corona.