Special Issue

VOL 13, NO 1 (2026) "Supercomputing Challenges in Molecular Modeling in Life and Material Sciences and Astrochemistry"

Submission Deadline: 15 February 2026

Recent advances in supercomputing hardware and software have made molecular modeling a powerful tool that complements experimental studies in material and life sciences and astrochemistry. GPU-accelerated molecular dynamics can operate with simulation times of microseconds, allowing researchers to track rare events. Parallel computing in quantum chemical calculations makes it possible to deal with realistic models of hundreds of atoms. Accumulation of big data from molecular simulations stimulated utilization of artificial intelligence and machine learning methods to identify non-trivial relations and predict novel molecules, materials and biological macromolecules.

This special issue aims to demonstrate the power of modern supercomputers in material and life sciences applications using modern molecular modeling tools possibly complemented with AI, machine learning and big data analysis.

This Special Issue on Supercomputing Challenges in Molecular Modeling in Life and Material Sciences and Astrochemistry (#1, 2026) of the scientific journal ''Supercomputing Frontiers and Innovations'' (indexed at ACM Digital Library and Scopus) is an open call for contributions seeking original, unpublished papers that present scientific contributions in the field of high-performance computing.

Topics of interest include, but are not limited to:

  • Supercomputer molecular modeling in life sciences.
  • Multiscale molecular modeling in material sciences.
  • High performance computing in astrochemistry.
  • Big data analysis in molecular simulations.
  • Advanced parallel algorithms in molecular simulations.
  • AI and ML applications in supercomputer molecular modeling.

A paper is 10–16 pages long and presents the results of a completed scientific study. All articles will be peer reviewed and accepted based on quality, originality, novelty, and relevance to the special issue.

Contributions should be written in good English and must meet Supercomputing Frontiers and Innovations standards. Please prepare your article according to the Author Guidelines before submitting a manuscript, and use JSFI's system to submit your manuscripts online (registration in the system). Plеase, do not forget to leave a comment for the Editorial Board, stating that the paper is submitted for the special 1/2026 journal issue.

Program Committee:

  • Prof. Maria Khrenova, Chemistry Department, Lomonosov Moscow State University, Russia
  • Prof. Andrey Stolyarov, Chemistry Department, Lomonosov Moscow State University, Russia

All questions about submissions should be emailed to Prof. Maria Khrenova (khrenovamg@my.msu.ru).