Challenges in Protein QM/MM Simulations with Intra-Backbone Link Atoms. - Alexander Zlobin; Julia Belyaeva; Andrey V. Golovin (J. Chem. Inf. Model., 2023)

Long-Range Electrostatics in Serine Proteases: Machine Learning-Driven Reaction Sampling Yields Insights for Enzyme Design. - Alexander Zlobin; Valentina D. Maslova; Julia Beliaeva; Jens Meiler; Andrey V. Golovin (J. Chem. Inf. Model., 2025)