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Supercomputer technologies for atomistic modeling of physical processes in condensed matter

Priority areas of development: IT and mathematics
2021

Publications:


Computational Modeling in Clay Mineralogy. Bari : Digilabs Pub., 2021. 
Kalinichev A. G. Atomistic modeling of clays and related nanoporous materials with ClayFF force field, in: Computational Modeling in Clay Mineralogy. Bari : Digilabs Pub., 2021. С. 17-52. 
Gaydukov R. Numerical algorithm for solving Prandtl equations with induced pressure in the periodic case // Сибирский журнал вычислительной математики. 2021. 
Efremov R. Dynamic "molecular portraits" of biomembranes drawn by their lateral nanoscale inhomogeneities. // International Journal of Molecular Sciences. 2021. Vol. 22. No. 12. P. 1-20. doi
Orekhov N., Kondratyuk N., Logunov M., Timralieva A., Shilovskikh V., Skorb E. Insights into the Early Stages of Melamine Cyanurate Nucleation from Aqueous Solution // Crystal Growth & Design. 2021. Vol. 21. No. 4. P. 1984-1992. doi
Bakulin I., Kondratyuk N., Lankin A., Norman G. Properties of aqueous 1,4-dioxane solution via molecular dynamics // Journal of Chemical Physics. 2021. No. 155. P. 1-10. doi
Tabakmakher V., Gigolaev A., Peigneur S., Krylov N., Tytgat J., Chugunov A., Vassilevski A., Efremov R. Potassium channel blocker crafted by ɑ-hairpinin scaffold engineering // Biophysical Journal. 2021. Vol. 120. No. 12. P. 2471-2481. doi
Nadezhdin K. D., Neuberger A. A., Trofimov Y. A., Krylov N., Sinica V., Kupko N., Vlachova V., Zakharian E. E., Efremov R., Sobolevsky A. Structural mechanism of heat-induced opening of a temperature-sensitive TRP channel // Nature Structural and Molecular Biology. 2021. Vol. 28. P. 564-572. doi
Kuznetsov A., Bennasroune A., Maurice P., Bershatsky Y., Bocharov E. V., Efremov R. Insulin and IGF-1 receptors transmembrane domain dimers: structure prediction and possible role in activation // FEBS Open Bio. 2021. Vol. 11. No. Suppl.1. P. 219-219. doi
Panina I., Chugunov A., Nolde D., Efremov R. In silico study of nisin/lipid II molecular recognition // FEBS Open Bio. 2021. Vol. 11. No. Suppl.1. P. 356-356. doi
Timofeev A., Nikolaev V. S., Kolotinskii D. Effect of Structural Inhomogeneity and Nonreciprocal Effects in the Interaction of Macroparticles on the Dynamic Properties of a Dusty Plasma Monolayer // Письма в Журнал экспериментальной и теоретической физики. 2021. Vol. 113. P. 510-517. doi
Shulepko M., Bychkov M., Shenkarev Z., Kulbatskii D., Makhonin A., Paramonov A., Chugunov A., Kirpichnikov M., Lyukmanova E. Biochemical basis of skin disease Mal de Meleda: SLURP-1 mutants differently affect keratinocyte proliferation and apoptosis // Journal of Investigative Dermatology. 2021. P. 1-9. doi
Kulbatskii D., Shenkarev Z., Bychkov M., Loktyushov E., Shulepko M., Koshelev S., Povarov I., Popov A., Peigneur S., Chugunov A., Kozlov S., Sharonova I., Efremov R., Skrebitsky V., Tytgat J., Kirpichnikov M., Lyukmanova E. Human Three-Finger Protein Lypd6 Is a Negative Modulator of the Cholinergic System in the Brain // Frontiers in Cell and Developmental Biology. 2021. Vol. 9. doi