New QM/MM Implementation of the MOPAC2012 in the GROMACS. - Arthur O. Zalevsky; Roman V. Reshetnikov; Andrey V. Golovin (RuSCDays, 2018)

New Binding Mode of SLURP Protein to a7 Nicotinic Acetylcholine Receptor Revealed by Computer Simulations. - Igor D. Diankin; Denis S. Kudryavtsev; Arthur O. Zalevsky; Victor I. Tsetlin; Andrey V. Golovin (Supercomput. Front. Innov., 2018)

Supercomputer Simulations of Dopamine-Derived Ligands Complexed with Cyclooxygenases. - Valentina D. Maslova; Roman V. Reshetnikov; Vladimir V. Bezugolov; Igor I. Lyubimov; Andrey V. Golovin (Supercomput. Front. Innov., 2018)

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)