Since their conceptualisation, molecular simulations have represented a powerful microscope on the molecular realm. This virtual microscope increased its resolution thanks to a combination of powerful software/hardware systems and new algorithms for sampling. Its exponential growth is having a tremendous impact on applications in many fields, also sustained by machine learning for treating and processing data.[1]

The same can be said about nanopores. The seminal work of Kasianowicz and colleagues 20 years ago demonstrated the fantastic sensitivity of ionic current flowing into nanopores for identifying and characterizing molecular objects. Thanks to new technologies for measuring and assembly and the combination of all-atom simulations used as a virtual microscope, nanopores still represent the forefront for application of sensing to nanomedicine and the scaffold for future nanomachines.[2]

The controlled flow of molecules and ions at the nanoscale is crucial for nanopore based molecular probing, from sensing to sequencing and structure determination. Owing to the inherent complex and multi-scale nature of molecular transport in nanopores, advanced applications of this single-molecule technique and the interpretation of the gathered data depend on combining the expertise from disparate research fields at the interface of biology, chemistry, and physics. This is especially the case for challenging applications such as designing biomimetic synthetic polymers and next-generation DNA sequencing techniques.[3] In the latter context, single-molecule nanopore measurements without amplification have shown immense potential, heralding a revolution in biotechnology and human health.[4] Key advantages include sustainability, portability, and cost-effectiveness, facilitating expanded usage in healthcare. Nanopore-based strategies have demonstrated considerable  potential for tackling cancer, viral infections, and bacterial resistance through precise, more affordable, and faster genome analyses. By leveraging  designed molecular interactions between the nanopore lumen and the sensed targets, it now appears feasible to use nanopore translocation to sequence peptides,[5] filter analytes and biomarkers, and even harness osmotic effects to extract  electrical energy from seawater, or as container of nanomachines.

The proposed workshop aims at bringing together experts from across different scientific backgrounds to share their state-of-the-art research in this rapidly-advancing  research area. Particular attention will be paid to design strategies, where theory and experiments can be directed to achieving novel nanopore functionalities, possibly also by harnessing the interactions of nanopores and self-assembling molecular constructs. These complexes operate and interact under strong confinement conditions, potentially leading to the emergence of new physics rules.[6,7] As such, new specific atomic and molecular approaches are required including single-molecule experiments, new simulation techniques at the molecular levels, and machine learning approaches.[8] The advantage of simulations in providing fine details in time and space is the added value to a field working with small objects (molecules and ions) interacting in confined spaces (the nanopore interior).

The core theme of the event is exploring the physics of nanoscale objects to:

• Engineer future nanodevices for applications
• Explore and/or design new biological and hybrid pores

and discussing recent advances on:

• Machine learning for analysis of transport data
• New simulation techniques for single-molecule experiments