From the soft matter-hard matter interface to bio-self-organization and hybrid systems; Physical Mesomechanics; Vol. 20, iss. 1
| Источник: | Physical Mesomechanics.— , 1998- Vol. 20, iss. 1.— 2017.— [P. 43–54] |
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| Главный автор: | |
| Автор-организация: | |
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| Примечания: | Title screen The molecular investigation of the interaction of charged and neutral biomolecules with 2D-nanostructures of aluminum oxyhydroxide characterized by curvature and defects is performed. Steered molecular dynamics and the potential of mean force analysis are used for quantitative assessment of adsorption properties of the aluminum oxyhydroxide (AlOOH) nanosheet surface for typical representatives of anionic, cationic and uncharged biomolecules—amino acid residues. The results are analyzed and compared with the literature data and own previous results. Unbiased molecular dynamics is employed to estimate radial distribution functions of different atom pairs of the AlOOH nanosheet surface and adsorbate surface as well as to study how curvature and surface defects in the form of vacancies of hydroxyl groups influence the interaction of the nanomaterial with monovalent ions. The combined molecular dynamics and quantum mechanical calculation reveals characteristic structural elements with different curvature of the AlOOH nanosheet and enables an estimation of the effect of edge zones in the form of folds on local electrostatic properties of the nanomaterial. The role of these factors in the selective adsorption of nanomaterials and future directions of numerical and experimental studies are discussed. The work is a further investigation into the synthesis, characterization, and application of low-dimensional nanostructures with complex morphology based on layered aluminum (oxy)hydroxide in biomedicine and materials science. Режим доступа: по договору с организацией-держателем ресурса |
| Язык: | английский |
| Опубликовано: |
2017
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| Предметы: | |
| Online-ссылка: | https://doi.org/10.1134/S1029959917010040 |
| Формат: | Электронный ресурс Статья |
| Запись в KOHA: | https://koha.lib.tpu.ru/cgi-bin/koha/opac-detail.pl?biblionumber=659108 |
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| 200 | 1 | |a From the soft matter-hard matter interface to bio-self-organization and hybrid systems |f A. A. Tsukanov, S. G. Psakhie | |
| 203 | |a Text |c electronic | ||
| 300 | |a Title screen | ||
| 320 | |a [References: 37 tit.] | ||
| 330 | |a The molecular investigation of the interaction of charged and neutral biomolecules with 2D-nanostructures of aluminum oxyhydroxide characterized by curvature and defects is performed. Steered molecular dynamics and the potential of mean force analysis are used for quantitative assessment of adsorption properties of the aluminum oxyhydroxide (AlOOH) nanosheet surface for typical representatives of anionic, cationic and uncharged biomolecules—amino acid residues. The results are analyzed and compared with the literature data and own previous results. Unbiased molecular dynamics is employed to estimate radial distribution functions of different atom pairs of the AlOOH nanosheet surface and adsorbate surface as well as to study how curvature and surface defects in the form of vacancies of hydroxyl groups influence the interaction of the nanomaterial with monovalent ions. The combined molecular dynamics and quantum mechanical calculation reveals characteristic structural elements with different curvature of the AlOOH nanosheet and enables an estimation of the effect of edge zones in the form of folds on local electrostatic properties of the nanomaterial. The role of these factors in the selective adsorption of nanomaterials and future directions of numerical and experimental studies are discussed. The work is a further investigation into the synthesis, characterization, and application of low-dimensional nanostructures with complex morphology based on layered aluminum (oxy)hydroxide in biomedicine and materials science. | ||
| 333 | |a Режим доступа: по договору с организацией-держателем ресурса | ||
| 461 | 1 | |t Physical Mesomechanics |d 1998- | |
| 463 | 1 | |t Vol. 20, iss. 1 |v [P. 43–54] |d 2017 | |
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| 610 | 1 | |a электронный ресурс | |
| 610 | 1 | |a кривизна | |
| 610 | 1 | |a наноструктура | |
| 610 | 1 | |a поверхностные дефекты | |
| 610 | 1 | |a заряд | |
| 610 | 1 | |a гидроксид алюминия | |
| 610 | 1 | |a молекулярная динамика | |
| 700 | 1 | |a Tsukanov |b A. A. |c physicist |c researcher of Tomsk Polytechnic University, candidate of physical and mathematical sciences |f 1984- |g Aleksey Alekseevich |3 (RuTPU)RU\TPU\pers\35787 | |
| 701 | 1 | |a Psakhie |b S. G. |c physicist |c head of laboratory, Advisor to the rector, head of Department, Tomsk Polytechnic University, doctor of physico-mathematical Sciences |f 1952-2018 |g Sergey Grigorievich |3 (RuTPU)RU\TPU\pers\33038 | |
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