Early Performance Evaluation of the Hybrid Cluster with Torus Interconnect Aimed at Molecular-Dynamics Simulations. - Vladimir V. Stegailov; Alexander Agarkov; Sergey Biryukov; Timur Z. Ismagilov; Mikhail Khalilov; Nikolay Kondratyuk; Evgeny Kushtanov; Dmitry Makagon; Anatoly Mukosey; Alexander Semenov; Alexey Simonov; Alexey Timofeev; et al. (PPAM (1), 2017)

Hybrid Codes for Atomistic Simulations on the Desmos Supercomputer: GPU-acceleration, Scalability and Parallel I/O. - Nikolay Kondratyuk; Grigory S. Smirnov; Vladimir V. Stegailov (RuSCDays, 2018)

Performance and Portability of State-of-Art Molecular Dynamics Software on Modern GPUs. - Evgeny Kuznetsov; Nikolay Kondratyuk; Mikhail Logunov; Vsevolod P. Nikolskiy; Vladimir V. Stegailov (PPAM (1), 2019)

Performance and Scalability of Materials Science and Machine Learning Codes on the State-of-Art Hybrid Supercomputer Architecture. - Nikolay Kondratyuk; Grigory S. Smirnov; Alexander Agarkov; Anton Osokin; Vsevolod P. Nikolskiy; Alexander Semenov; Vladimir V. Stegailov (RuSCDays, 2019)

Angara interconnect makes GPU-based Desmos supercomputer an efficient tool for molecular dynamics calculations. - Vladimir V. Stegailov; Ekaterina Dlinnova; Timur Z. Ismagilov; Mikhail Khalilov; Nikolay Kondratyuk; Dmitry Makagon; Alexander Semenov; Alexei Simonov; Grigory S. Smirnov; Alexey Timofeev (Int. J. High Perform. Comput. Appl., 2019)

GPU-accelerated molecular dynamics: State-of-art software performance and porting from Nvidia CUDA to AMD HIP. - Nikolay Kondratyuk; Vsevolod P. Nikolskiy; Daniil Pavlov; Vladimir V. Stegailov (Int. J. High Perform. Comput. Appl., 2021)

Encapsulation of Rhodamine 6G Dye Molecules for Affecting Symmetry of Supramolecular Crystals of Melamine-Barbiturate. - Pavel V. Nesterov; Vladimir V. Shilovskikh; Alexander D. Sokolov; Vladislav V. Gurzhiy; Alexander S. Novikov 002; Alexandra A. Timralieva; Elena V. Belogub; Nikolay Kondratyuk; Nikita D. Orekhov; Ekaterina V. Skorb (Symmetry, 2021)