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)

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)