We develop and apply multi-scale molecular and integrative modeling methods to study complex molecular systems, as well as bioinformatics and biomedical informatics methods. In particular, we have focused on:
- 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.
- 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”.