| Дата публикации | Название | Авторы |
| 2019 | Alloying element segregation and grain boundary reconstruction, atomistic modeling | Karkina, L.; Karkin, I.; Kuznetsov, A.; Gornostyrev, Y. |
| 2022 | Benchmarking the ability of novel compounds to inhibit SARS-CoV-2 main protease using steered molecular dynamics simulations | Singh, R.; Bhardwaj, V. K.; Das, P.; Bhattacherjee, D.; Zyryanov, G. V.; Purohit, R. |
| 2014 | Communication: Kinetic and pairing contributions in the dielectric spectra of electrolyte solutions | Sega, M.; Kantorovich, S. S.; Holm, C.; Arnold, A. |
| 2023 | DFT, ADMET, molecular docking and molecular dynamics studies of pyridoxal | Garkusha, N. A.; Anikeeva, O. P.; Bayıl, I.; Taskin-Tok, T.; Safin, D. A. |
| 2021 | Divalent Multilinking Bonds Control Growth and Morphology of Nanopolymers | Xiong, Y.; Lin, Z.; Mostarac, D.; Minevich, B.; Peng, Q.; Zhu, G.; Sánchez, P. A.; Kantorovich, S.; Ke, Y.; Gang, O. |
| 2013 | The generalized identification of truly interfacial molecules (ITIM) algorithm for nonplanar interfaces | Sega, M.; Kantorovich, S. S.; Jedlovszky, P.; Jorge, M. |
| 2023 | Identification of RdRp inhibitors against SARS-CoV-2 through E-pharmacophore-based virtual screening, molecular docking and MD simulations approaches | Rehman, H. M.; Sajjad, M.; Ali, M. A.; Gul, R.; Naveed, M.; Aslam, M. S.; Shinwari, K.; Bhinder, M. A.; Ghani, M. U.; Saleem, M.; Rather, M. A.; Ahmad, I.; Amin, A. |
| 2022 | In Silico Evaluation of Antifungal Compounds from Marine Sponges against COVID-19-Associated Mucormycosis | Pokharkar, O.; Lakshmanan, H.; Zyryanov, G.; Tsurkan, M. |
| 2023 | In-silico assessment of high-risk non-synonymous SNPs in ADAMTS3 gene associated with Hennekam syndrome and their impact on protein stability and function | Shinwari, K.; Wu, Y.; Rehman, H. M.; Xiao, N.; Bolkov, M.; Tuzankina, I.; Chereshnev, V. |
| 2023 | An insight from computational approach to explore novel, high-affinity phosphodiesterase 10A inhibitors for neurological disorders | Sharma, B.; Bhattacherjee, D.; Zyryanov, G. V.; Purohit, R. |
| 2020 | Latent tracks of swift Bi ions in Si3N4 | Van, Vuuren, A. J.; Ibrayeva, A.; Rymzhanov, R. A.; Zhalmagambetova, A.; O'Connell, J. H.; Skuratov, V. A.; Uglov, V. V.; Zlotski, S. V.; Volkov, A. E.; Zdorovets, M. |
