Challenges in modeling and simulations of nanoparticles in complex environments

State of the art

Understanding nanoparticle-environment interactions (solvent, matrix, membranes etc.) is crucial when developing nanoparticle-based applications for human health and technology. However, there is still very poor understanding of the fundamental nanoparticle’s behavior, particularly at the level of the outer coating monolayer. Properties such as size, shape, and surface are of intrinsic importance with regard to the nanoparticle interactions with complex environments such as the cell matrix and drug delivery. The challenge is now to understand how different nanoparticles form, and how their chemistry mediates function and toxicity, and nanoparticle-membrane interactions.

Computational modeling and simulations, integrated with experiments, is a powerful approach to increase our atomic-level understanding of the fundamental nanoparticle structure and behavior. Multiscale computational simulations, spanning from ab initio simulations to classical molecular dynamics simulations, can clarify the organization and interaction of the coating molecules.

For this reason, the proposed workshop will focus on the current challenges in computational simulations of nanoparticles, including their functionalization, from catalysis (nanozymes) to membrane interacting nanoparticles. In addition, the workshop will take advantage of several experimentalists working on nanoparticles interacting with materials and biological environment. Ultimately, we will discuss and debate on how computational methods can further evolve to build novel tools for a deeper understanding of nanostructures and nanomaterials.

Workshop organisation

The workshop will focus on the methodological improvements for studying nanoparticles and their interaction with complex realistic environments, including protein membranes. Participants will discuss their models and approaches with experimentalists throughout the workshop’s sessions:

1. Nanoparticles and membranes
2. Functionalized nanoparticles
3. Experiments meet simulations for nanoscience
4. Nanoparticles for health and technology