Zobrazeno 1 - 10
of 224
pro vyhledávání: '"A. V. Anikeenko"'
Publikováno v:
Radioelectronics. Nanosystems. Information Technologies.. 13:149-156
Autocorrelation function of the particle velocity Z(t) is calculated using the molecular dynamics method in the models of liquid argon and water. The large size of the models (more than a hundred thousand particles) allowed us to trace these function
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::aa2688af9536e2746f27e8c755ff0a0d
https://doi.org/10.17725/rensit.2021.13.149
https://doi.org/10.17725/rensit.2021.13.149
Autor:
Salvador Ventura, Adriana Garro, Andrey V. Kajava, Anastasia Bakulina, Christian Dumas, Landry Charlier, A. V. Anikeenko, Zinaida Radkova, Weiqiang Wang, Rafayel A. Azizyan
Publikováno v:
Journal of Structural Biology
Journal of Structural Biology, Elsevier, 2020, 212 (1), pp.107604. ⟨10.1016/j.jsb.2020.107604⟩
Journal of Structural Biology, Elsevier, 2020, 212 (1), pp.107604. ⟨10.1016/j.jsb.2020.107604⟩
Insoluble amyloid fibrils formed by self-assembly of amyloidogenic regions of proteins have a cross-β-structure. In this work, by using targeted molecular dynamics and rigid body simulation, we demonstrate that if a protein consists of an amyloidoge
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::0798d647406ded4dc4090ca887baeb15
https://hal.archives-ouvertes.fr/hal-03089322/file/Azizyan-JSB2020-HAL.pdf
https://hal.archives-ouvertes.fr/hal-03089322/file/Azizyan-JSB2020-HAL.pdf
Publikováno v:
Journal of Structural Chemistry. 59:347-354
Aqueous solutions of natural osmolytes (trimethylaminoxide (TMAO), urea, and their mixture) at relatively small (biologically relevant) concentrations are analyzed by the all-atom molecular dynamics simulation. In the recent work (Smolin N. et al. PC
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::5312690c3e086068f52da5f56f7f41fc
https://doi.org/10.1134/s0022476618020130
https://doi.org/10.1134/s0022476618020130
Publikováno v:
Journal of Molecular Liquids. 245:35-41
We study the spatial distribution of trimethylamine-N-oxide (TMAO) and tert-butyl alcohol (TBA) molecules in aqueous solutions at low concentrations using molecular dynamics simulation, Voronoi-Delaunay method, and statistical cluster analysis. A com
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::a1bc9e5d029a9b589d0c64f56c67d4f3
https://doi.org/10.1016/j.molliq.2017.06.001
https://doi.org/10.1016/j.molliq.2017.06.001
Autor:
Alena M. Sheveleva, Alexander G. Stepanov, Artem S. Poryvaev, A. V. Anikeenko, Daniil I. Kolokolov, Inna K. Shundrina, Matvey V. Fedin, Diana L. Kuzmina
Publikováno v:
The Journal of Physical Chemistry C. 121:19880-19886
Metal–organic frameworks (MOFs) are being increasingly considered as promising materials for gas separation and storage, yet specific interactions between gas molecules and the inner surface of pores are still not well understood. In this work, we
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::dd5799447ef7f146d3d302b80a54901f
https://doi.org/10.1021/acs.jpcc.7b06884
https://doi.org/10.1021/acs.jpcc.7b06884
Autor:
A. V. Anikeenko, Yu. I. Naberukhin
Publikováno v:
JETP Letters. 106:290-294
The correlation coefficients of displacements of pairs of neighboring particles located in spheres of a given radius have been studied within the molecular dynamics models of liquid argon including 50000 and 500000 atoms. Atoms separated by distances
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::a5c3e555f562765115165d21d79dbaa2
https://doi.org/10.1134/s0021364017170064
https://doi.org/10.1134/s0021364017170064
Publikováno v:
Journal of Structural Chemistry. 58:268-275
There are experimental evidences that in the methanol solution of glycyrrhizic acid (GA) and cholesterol, the cholesterol molecules have two different types of the environment. One corresponds to free molecules and another corresponds to the molecule
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::50bc9988fe773f4b2562668818fee288
https://doi.org/10.1134/s002247661702007x
https://doi.org/10.1134/s002247661702007x
Autor:
Alfons Geiger, Nikolai N. Medvedev, Roland Winter, Vladimir P. Voloshin, Nikolai Smolin, A. V. Anikeenko
Publikováno v:
Physical Chemistry Chemical Physics. 19:6345-6357
We performed all-atom MD simulations of the protein SNase in aqueous solution and in the presence of two major osmolytes, trimethylamine-N-oxide (TMAO) and urea, as cosolvents at various concentrations and compositions and at different pressures and
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::449d364d402ea82ae222f6c48b7ea886
https://doi.org/10.1039/c6cp07903b
https://doi.org/10.1039/c6cp07903b
Publikováno v:
Journal of Molecular Liquids. 221:489-496
All-atom molecular dynamics simulation of aqueous solution of DNA duplex with triarylmethyl (TAM) spin labels attached to its ends through piperazine linkers has been carried out. The dynamics and structure of the resulting molecule on time scales up
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::1508fb76e209eea38906f3f66d835098
https://doi.org/10.1016/j.molliq.2016.06.032
https://doi.org/10.1016/j.molliq.2016.06.032
Publikováno v:
Doklady Physical Chemistry. 472:16-18
A method was proposed to visualize collective displacements of particles in diffusion motion in liquids. Using this method, in molecular dynamics models of liquid argon, groups of collectively moving atoms were detected, which had the shape of long c
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::64e83d32644ad5c2c2ab8d7061811ddb
https://doi.org/10.1134/s0012501617010043
https://doi.org/10.1134/s0012501617010043