ArticleJournal of chemical information and modeling2024
NPCoronaPredict: A Computational Pipeline for the Prediction of the Nanoparticle-Biomolecule Corona.
Article in Journal of chemical information and modeling, 2024. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 6 papers.
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Who cites it
6 citing papers in PubMed.
- A Multimodal Generative AI Framework for Predicting the Toxicity of Nanoparticles.Nanomaterials (Basel, Switzerland) · 2026Article
- Lessons learned from allergen adsorption on engineered nanomaterials: bridging experimental insights and computational technologies.Nanomedicine (London, England) · 2026Review
- Silver integrated hybrids and nanocomposites for next-generation biomedicine: Beyond antimicrobial coatings toward smart sense-response-heal platforms.Materials today. Bio · 2025Review
- Article
- CompSafeNano project: NanoInformatics approaches for safe-by-design nanomaterials.Computational and structural biotechnology journal · 2025Article
- NPCoronaPredict: A Computational Pipeline for the Prediction of the Nanoparticle-Biomolecule Corona.Journal of chemical information and modeling · 2024Article
Corrections and comments
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Authors and funding
4 authors.
Funding
No grant is acknowledged in the PubMed record.
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 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.
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Registered trials
Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.