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Regular version of the site

Supercomputer technologies of atomic modeling in the material science and physics of biomembranes

Priority areas of development: engineering science
2019
The project has been carried out as part of the HSE Program of Fundamental Studies.

Publications:


Норман Г. Э., Писарев В. В., Флейта Д. Ю. Особенность в точке перехода от равновесной к метастабильной фазе металлического расплава // Письма в Журнал экспериментальной и теоретической физики. 2019. Т. 109. № 10. С. 689-693. doi
Pisarev V., Mistry S. Volume-based mixing rules for viscosities of methane + n-butane liquid mixtures // Fluid Phase Equilibria. 2019. Vol. 484. P. 98-105. doi
Bocharov E. V., Nadezhdin K. D., Urban A. S., Volynsky P. E., Pavlov K. V., Efremov R., Arseniev A. S., Bocharova O. V. Familial L723P Mutation Can Shift the Distribution between the Alternative APP Transmembrane Domain Cleavage Cascades by Local Unfolding of the Ε‑Cleavage Site Suggesting a Straightforward Mechanism of Alzheimer’s Disease Pathogenesis. // ACS Chemical Biology. 2019. Vol. 14. No. 7. P. 1573-1582. doi
Priezjev N. The potential energy states and mechanical properties of thermally cycled binary glasses // Journal of Materials Research. 2019. Vol. 34. No. 15. P. 2664-2671. doi
Efremov R. Dielectric-dependent strength of interlipid H-bonding in biomembranes: a model case study. // Journal of Chemical Information and Modeling. 2019. Vol. 59. No. 6. P. 2765-2775. doi
Priezjev N., Makeev M. The influence of periodic shear on structural relaxation and pore redistribution in binary glasses // Journal of Non-Crystalline Solids. 2019. Vol. 506. P. 14-20. doi
Priezjev N., Makeev M. Structural transformations during periodic deformation of low-porosity amorphous materials // Modelling and Simulation in Materials Science and Engineering. 2019. Vol. 27. P. 025004-025004. doi
Priezjev N., Liu Q. The influence of complex thermal treatment on mechanical properties of amorphous materials // Computational Materials Science. 2019. Vol. 161. P. 93-98. doi
Polyansky A. A., Bocharov E. V., Velghe A. I., Kuznetsov Andrey S., Bocharova O. V., Urban A. S., Arseniev A. S., Zagrovic B., Demoulin J., Efremov Roman G. Atomistic mechanism of the constitutive activation of PDGFRA via its transmembrane domain // Biochimica et Biophysica Acta - General Subjects. 2019. Vol. 1863. No. 1. P. 82-95. doi
Efremov R., Нольде Д. Е., Волынский П. Е., Захарова Г. С., Palmer R. A., Tonevitsky A. Specific refolding pathway of viscumin A chain in membrane-like medium reveals a possible mechanism of toxin entry into cell. // Scientific Reports. 2019. Vol. 9. No. 413. P. 1-12. doi
Stegailov V., Dlinnova E., Ismagilov T., Khalilov M., Kondratyuk N., Makagon D., Semenov A., Simonov A., Smirnov G., Timofeev A. Angara interconnect makes GPU-based Desmos supercomputer an efficient tool for molecular dynamics calculations // International Journal of High Performance Computing Applications. 2019. Vol. 33. No. 3. P. 507-521. doi
Kirova E. M., Pisarev V. The glass transition criteria for aluminum–copper melt // Journal of Physics: Conference Series. 2019. Vol. 1147. No. 012014. P. 1-5. doi