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Mathematical and computational methods for polyhedral self-assembly.

ARRS J1-2481

Mathematical and computational methods for polyhedral self-assembly.

Project duration sep 2020 - avg 2023

The research project J1-2481, Mathematical and computational methods for polyhedral self-assembly, has been approved for financing by the Slovenian research agency (ARRS), under the public tender for research projects in the year 2020.

The project focuses on further developing the existing mathematical models for polyhedral self-assembly of nanostructures. For producing the models, we’ll use flag graphs and results from topological graph theory.

Models will be implemented in a user-friendly, well-documented library for Python or SageMath. This will enable researchers to conduct various “in silico” experiments.

New algorithms and data structures will be added to this library as they are developed. The library will be used to solve several practical self-assembly problems in synthetic biology to demonstrate its usability. Parallelizable algorithms will be developed to enable (computationally intensive) enumerations of strong traces of large polyhedra on multiprocessor systems and computer clusters, which was not possible until now. We will also consider the self-assembly of planar nanostructures from the viewpoint of the mathematical theory of tilings. The mathematics and software being developed will have direct applications in the area of synthetic biology.

Project main goal

Further developing the existing mathematical models for polyhedral self-assembly of nanostructures and the creation of new models.

Project phase

Project in progress.


  • University of Primorska, Faculty of Mathematics, Natural Sciences and Information Technologies (Dr. Nino Bašić, project leader)
  • Chemical Institute (Prof.Dr. Roman Jerala)
  • Abelium d.o.o., research and development (Dr. Jernej Rus)

The whole project team is listed in the SICRIS database.

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