Abstract
An important component of modern biomedicine is the development and use of hybrid bioactive nanomaterials with a hierarchical structure. The unique physical and chemical properties of low-dimensional aluminum oxyhydroxide nanomaterials with an irregular structure make it a promising base for the creation of hierarchical nanoagents with biological activity. Therefore, it is of fundamental and applied importance to study the interaction of organic molecules and ions of a biological medium with irregular fragments of folded (crumpled) two-dimensional aluminum oxyhydroxide nanostructures. This paper uses all-atom molecular dynamics models to investigate numerically the interaction of AlOOH fragments with a biomolecule and the formation of a hybrid nanocomplex in the zone of a nanosheet defect. The free energy of hybrid complex formation in the region with an irregular structure of AlOOH is estimated using steered molecular dynamics. It is shown by the example of a defect observed as nanosheet folding with a kink that the irregular regions of low-dimensional nanomaterial can play a major role in the adsorption of ions of a biological medium and the formation of hierarchical organo-inorganic complexes with bioactive molecules.
| Original language | English |
|---|---|
| Title of host publication | Mechanics, Resource and Diagnostics of Materials and Structures, MRDMS 2018 |
| Subtitle of host publication | Proceedings of the 12th International Conference on Mechanics, Resource and Diagnostics of Materials and Structures |
| Editors | Sunder Ramasubbu, Eduard S. Gorkunov, Victor E. Panin |
| Publisher | American Institute of Physics Inc. |
| Volume | 2053 |
| ISBN (Electronic) | 9780735417816 |
| DOIs | |
| Publication status | Published - 19 Dec 2018 |
| Event | 12th International Conference on Mechanics, Resource and Diagnostics of Materials and Structures, MRDMS 2018 - Ekaterinburg, Russian Federation Duration: 21 May 2018 → 25 May 2018 |
Conference
| Conference | 12th International Conference on Mechanics, Resource and Diagnostics of Materials and Structures, MRDMS 2018 |
|---|---|
| Country | Russian Federation |
| City | Ekaterinburg |
| Period | 21.5.18 → 25.5.18 |
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ASJC Scopus subject areas
- Physics and Astronomy(all)
Cite this
The role of defects in the formation of hierarchical AlOOH-based nanomaterials for biomedical applications. / Tsukanov, Alexey A.; Psakhie, Sergey G.
Mechanics, Resource and Diagnostics of Materials and Structures, MRDMS 2018: Proceedings of the 12th International Conference on Mechanics, Resource and Diagnostics of Materials and Structures. ed. / Sunder Ramasubbu; Eduard S. Gorkunov; Victor E. Panin. Vol. 2053 American Institute of Physics Inc., 2018. 040099.Research output: Chapter in Book/Report/Conference proceeding › Conference contribution
}
TY - GEN
T1 - The role of defects in the formation of hierarchical AlOOH-based nanomaterials for biomedical applications
AU - Tsukanov, Alexey A.
AU - Psakhie, Sergey G.
PY - 2018/12/19
Y1 - 2018/12/19
N2 - An important component of modern biomedicine is the development and use of hybrid bioactive nanomaterials with a hierarchical structure. The unique physical and chemical properties of low-dimensional aluminum oxyhydroxide nanomaterials with an irregular structure make it a promising base for the creation of hierarchical nanoagents with biological activity. Therefore, it is of fundamental and applied importance to study the interaction of organic molecules and ions of a biological medium with irregular fragments of folded (crumpled) two-dimensional aluminum oxyhydroxide nanostructures. This paper uses all-atom molecular dynamics models to investigate numerically the interaction of AlOOH fragments with a biomolecule and the formation of a hybrid nanocomplex in the zone of a nanosheet defect. The free energy of hybrid complex formation in the region with an irregular structure of AlOOH is estimated using steered molecular dynamics. It is shown by the example of a defect observed as nanosheet folding with a kink that the irregular regions of low-dimensional nanomaterial can play a major role in the adsorption of ions of a biological medium and the formation of hierarchical organo-inorganic complexes with bioactive molecules.
AB - An important component of modern biomedicine is the development and use of hybrid bioactive nanomaterials with a hierarchical structure. The unique physical and chemical properties of low-dimensional aluminum oxyhydroxide nanomaterials with an irregular structure make it a promising base for the creation of hierarchical nanoagents with biological activity. Therefore, it is of fundamental and applied importance to study the interaction of organic molecules and ions of a biological medium with irregular fragments of folded (crumpled) two-dimensional aluminum oxyhydroxide nanostructures. This paper uses all-atom molecular dynamics models to investigate numerically the interaction of AlOOH fragments with a biomolecule and the formation of a hybrid nanocomplex in the zone of a nanosheet defect. The free energy of hybrid complex formation in the region with an irregular structure of AlOOH is estimated using steered molecular dynamics. It is shown by the example of a defect observed as nanosheet folding with a kink that the irregular regions of low-dimensional nanomaterial can play a major role in the adsorption of ions of a biological medium and the formation of hierarchical organo-inorganic complexes with bioactive molecules.
UR - http://www.scopus.com/inward/record.url?scp=85059388311&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=85059388311&partnerID=8YFLogxK
U2 - 10.1063/1.5084537
DO - 10.1063/1.5084537
M3 - Conference contribution
AN - SCOPUS:85059388311
VL - 2053
BT - Mechanics, Resource and Diagnostics of Materials and Structures, MRDMS 2018
A2 - Ramasubbu, Sunder
A2 - Gorkunov, Eduard S.
A2 - Panin, Victor E.
PB - American Institute of Physics Inc.
ER -