This project focuses on the design of lipid nanoparticles (LNPs) for efficient RNA-based therapeutics delivery, addressing critical challenges in the field. Using molecular dynamics (MD) simulations, the project aims to reveal the complex interplay between LNPs and RNA molecules during nanoparticle assembly, shedding light on their structural stability, membrane interactions, and encapsulation dynamics. This interdisciplinary approach will not only deepen our understanding of LNP formation but also pave the way for more effective RNA delivery systems, with broad implications for healthcare.
The expected outcomes include the creation of comprehensive datasets informing AI techniques, improved models for LNP design, and enhanced interdisciplinary collaboration between computational scientists, biologists, and clinicians. Ultimately, our research aims to accelerate the development of RNA-based therapies, potentially transforming the treatment landscape for various diseases and improving patient outcomes. HPC resources will play a crucial role in facilitating large-scale simulations (consisting of ~10^7 to 10^8 atoms, for realistic endosomal environments), enabling us to explore a vast design space and unlock valuable insights that could revolutionize therapeutic strategies.
Modesto Orozco, IRB Barcelona - Institute for Research in Biomedicine, Spain