Challenges in Protein QM/MM Simulations with Intra-Backbone Link Atoms A Zlobin, J Belyaeva, A Golovin Journal of Chemical Information and Modeling 63 (2), 546-560, 2023 | 9 | 2023 |
Expansion of the “sodium world” through evolutionary time and taxonomic space MI Kozlova, IM Bushmakin, JD Belyaeva, DN Shalaeva, DV Dibrova, ... Biochemistry (Moscow) 85, 1518-1542, 2020 | 9 | 2020 |
Modern non-polarizable force fields diverge in modeling the enzyme–substrate complex of a canonical serine protease J Belyaeva, A Zlobin, V Maslova, A Golovin Physical Chemistry Chemical Physics 25 (8), 6352-6361, 2023 | 4 | 2023 |
Exploiting Structural Constraints of Proteolytic Catalytic Triads for Fast Supercomputer Scaffold Probing in Enzyme Design Studies A Zlobin, AP Ermidis, V Maslova, J Belyaeva, A Golovin Supercomputing: 7th Russian Supercomputing Days, RuSCDays 2021, Moscow …, 2021 | 4 | 2021 |
Long-Range Electrostatics in Serine Proteases: Machine Learning-Driven Reaction Sampling Yields Insights for Enzyme Design A Zlobin, V Maslova, J Beliaeva, J Meiler, A Golovin Journal of Chemical Information and Modeling, 2025 | | 2025 |
Exploring protein structural ensembles: Integration of sparse experimental data from electron paramagnetic resonance spectroscopy with molecular modeling methods J Belyaeva, M Elgeti Elife 13, e99770, 2024 | | 2024 |
Bioinformatics and Expansion of the" Sodium World" DV Dibrova, JD Belyaeva, IM Bushmakin, OI Klimchuk, DA Cherepanov, ... Homo Sapiens Liberatus, 15-16, 2020 | | 2020 |