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

ABSTRACT: 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

SUBMITTER: Rouse I 

PROVIDER: S-EPMC11480982 | biostudies-literature | 2024 Oct

REPOSITORIES: biostudies-literature