We have been developing and applying multi-scale molecular modeling methods for modeling complex molecular systems, as well as methods of bioinformatics and biomedical informatics. In particular, we have been dealing with:

  • study of structure, dynamics, and signaling of GPCRs,
  • multi-scale modeling of protofilaments and amyloid fibrils self-assembly,
  • prediction of protein structure and study of protein-protein interactions,
  • molecular modeling of biological membranes,
  • application of molecular docking in drug design and discovery,
  • analysis of the spatial structure of biopolymers, applications of deep learning in structural biology,
  • application of machine learning approach in the mathematical or statistical modeling and analysis of physiological systems in the clinic and other types of biomedical problems, including selected aspects based on VR solutions.


  • 2022-2024: 2021/43/B/NZ2/02082 “Multi-scale method for amyloid fibril assembly using protofilament structures predicted by coarse-grained docking simulations”,
  • 2012-2017: 2011/03/D/NZ2/02004 “Analysis of similarity of biopolymer structures using descriptors of local structure”,
  • 2014-2016: IP2012016372 “Study of signaling of  GPCRs using multi-scale molecular dynamics simulations”,
  • 2012-2016: 2011/01/D/NZ2/05314 “Development of a method for the structure prediction of GPCRs complexes with agonists and antagonists, including the ligand-induced alternations of the receptor structure”.