Machine Learning of Performance Space Mapping for the DPD Simulation of Drug Delivery to Endothelial Cells
- Case Western Reserve University, Cleveland, OH (United States)
- Lawrence Livermore National Laboratory (LLNL), Livermore, CA (United States)
Despite huge effort over the years, the design of functionalised nanocarriers (NCs) for targeted drug delivery to endothelial cells is still to be completely unveiled. Dissipative particle dynamics (DPD) simulation is used to study the adhesion of NCs to endothelial cells under the influence of series of parameters such as shape, size, and ligand density of the NCs. However, preparing a performance space mapping that illustrates the penetration depths of NCs as a function of variations in their properties requires simulations of all possible NCs with the above-mentioned properties, which is not feasible. This challenge was addressed by leveraging a Gaussian process regression (GPR)-informed active learning strategy and an extensive exploration of numerous samples, each representing different properties of NCs. The performance space mapping reveals that NCs with rod and disc shapes exhibit superior penetration capabilities compared to those with a spherical shape. Furthermore, it demonstrates that smaller-sized rod-shaped NCs and larger-sized disc-shaped NCs tend to achieve better penetration. When considering smaller NCs, the influence of ligand density appears to be limited. On the contrary, for larger NCs, an increase in ligand density correlates with greater penetration depth, underscoring its substantial role in shaping their penetration capabilities.
- Research Organization:
- Lawrence Livermore National Laboratory (LLNL), Livermore, CA (United States)
- Sponsoring Organization:
- USDOE National Nuclear Security Administration (NNSA); National Science Foundation (NSF)
- Grant/Contract Number:
- AC52-07NA27344
- OSTI ID:
- 2350884
- Report Number(s):
- LLNL-JRNL-864050; 1097475
- Journal Information:
- Molecular Simulation, Journal Name: Molecular Simulation Journal Issue: 10 Vol. 50; ISSN 0892-7022
- Publisher:
- Taylor & FrancisCopyright Statement
- Country of Publication:
- United States
- Language:
- English
Similar Records
Designing sub-20 nm self-assembled nanocarriers for small molecule delivery: Interplay among structural geometry, assembly energetics, and cargo release kinetics
High Frequency Electromagnetic Impedance Imaging for Vadose Zone and Groundwater Characterization