Key participants include Liangfang Zhang and Kesong Yang from UC San Diego's Halıcıoǧlu School of Data Science and Computing, affiliated with the Aiiso Yufeng Li Family Department of Chemical and Nano Engineering.

The work establishes design principles for membrane-based nanomedicines and could optimize future technologies for drug delivery, toxin neutralization, and other biomedical applications.

The research emphasizes combining simulations with experimental validation to accelerate development of safer and more effective nanotechnologies, highlighting the growing role of computational biology in biomedical research.

Simulations closely matched experimental results, validating a framework that uses computational biology to predict therapeutic material behavior before in vivo testing.

Funding and support for the computational work came from NSF ACCESS (allocation no. DMR160045), the Department of Defense Defense Threat Reduction Agency, and the American Chemical Society Petroleum Research Fund.

In a study combining laboratory experiments with computer simulations run on NSF ACCESS allocations on SDSC Expanse, researchers show that smaller nanodiscs diffuse more rapidly and exist in greater numbers for the same material, explaining why smaller nanodiscs perform better.

UC San Diego researchers found that reducing the size of cellular nanodiscs from red blood cell membranes dramatically improves their ability to bind antibodies, interact with biological targets, and neutralize bacterial alpha-toxin.

Three nanodisc sizes were tested (approximately 71, 26, and 15 nanometers in diameter); the smallest nanoparticles consistently outperformed larger ones across lab experiments and in mouse toxin exposure models.