Machine learning and supercomputer simulations help researchers to predict interactions between gold nanoparticles and blood proteins

Researchers have used machine learning and supercomputer simulations to investigate how tiny gold nanoparticles bind to blood proteins. The studies discovered that favorable nanoparticle-protein interactions can be predicted from machine learning models that are trained from atom-scale molecular dynamics simulations. The new methodology opens ways to simulate efficacy of gold nanoparticles as targeted drug delivery systems in precision nanomedicine.