Muradyan N G, Sargsyan A A, Arakelov V G, Paronyan A K, Arakelov G G, Nazaryan K B
Laboratory of Computational Modeling of Biological Processes, Institute of Molecular Biology of the National Academy of Sciences of the Republic of Armenia (NAS RA), Yerevan, 0014 Armenia.
Russian-Armenian University, Yerevan, 0051 Armenia.
Mol Biol (Mosk). 2025 Mar-Apr;59(2):277-287.
Disordered proteins are of great interest due to their structural features, as they do not have well- defined three-dimensional structures. These proteins, often called intrinsically disordered proteins or regions, play critical roles in various cellular processes and are associated with the development of a number of diseases. Our in silico research focused on the investigation of protein complexes that include both ordered proteins, such as 14-3-3γ, and proteins containing intrinsically disordered regions, such as nucleocapsid (N) of SARS-CoV-2 and p53. Our findings demonstrate, that complexes modeled by AlphaFold2 and refined using discrete molecular dynamics simulations acquire assembled structures in disordered regions. After refinement, the modeled complexes exhibit a degree of structural assembly that addresses a key challenge in studying disordered proteins-their propensity to evade stable conformations.
