Study of Carbon Nanotube–Bovine Serum Albumin Interaction Using the Tritium Radiotracer Technique and Supercomputer Simulation
Bovine serum albumin (BSA) was <sup>3</sup>H-labeled via a tritium thermal activation method that allowed quantifying BSA adsorption on single-walled carbon nanotubes (SWCNTs) to be 740 mg/mg, which leads to the ζ-potential of the BSA–SWCNT complex changing from −10 to −16 mV. Supercompu...
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2024-08-01
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| author | Vitalii A. Bunyaev Artem V. Sinolits Gennadii A. Badun |
| author_facet | Vitalii A. Bunyaev Artem V. Sinolits Gennadii A. Badun |
| author_sort | Vitalii A. Bunyaev |
| collection | DOAJ |
| description | Bovine serum albumin (BSA) was <sup>3</sup>H-labeled via a tritium thermal activation method that allowed quantifying BSA adsorption on single-walled carbon nanotubes (SWCNTs) to be 740 mg/mg, which leads to the ζ-potential of the BSA–SWCNT complex changing from −10 to −16 mV. Supercomputer simulations were carried out with Gromacs and PM7 with MOPAC2016 with Berendsen, Nosè–Hoover and Parrinello–Rahman algorithms. The dominant interactions between BSA and SWCNTs are found to be hydrophobic, and hydrogen bonds are also present. The mean total energy of the Coulomb and Van der Waals interactions is −646 ± 8 kJ/mol, by <i>gmx energy</i>. |
| format | Article |
| id | doaj-art-4ea9a313e2dd4b7fa17c8b37a810eafe |
| institution | OA Journals |
| issn | 2673-9976 |
| language | English |
| publishDate | 2024-08-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Biology and Life Sciences Forum |
| spelling | doaj-art-4ea9a313e2dd4b7fa17c8b37a810eafe2025-08-20T02:11:01ZengMDPI AGBiology and Life Sciences Forum2673-99762024-08-01351510.3390/blsf2024035005Study of Carbon Nanotube–Bovine Serum Albumin Interaction Using the Tritium Radiotracer Technique and Supercomputer SimulationVitalii A. Bunyaev0Artem V. Sinolits1Gennadii A. Badun2Radiochemistry Division, Department of Chemistry, Lomonosov Moscow State University, Moscow 119991, RussiaVernadsky Institute of Geochemistry and Analytical Chemistry, Russian Academy of Sciences, Moscow 119991, RussiaRadiochemistry Division, Department of Chemistry, Lomonosov Moscow State University, Moscow 119991, RussiaBovine serum albumin (BSA) was <sup>3</sup>H-labeled via a tritium thermal activation method that allowed quantifying BSA adsorption on single-walled carbon nanotubes (SWCNTs) to be 740 mg/mg, which leads to the ζ-potential of the BSA–SWCNT complex changing from −10 to −16 mV. Supercomputer simulations were carried out with Gromacs and PM7 with MOPAC2016 with Berendsen, Nosè–Hoover and Parrinello–Rahman algorithms. The dominant interactions between BSA and SWCNTs are found to be hydrophobic, and hydrogen bonds are also present. The mean total energy of the Coulomb and Van der Waals interactions is −646 ± 8 kJ/mol, by <i>gmx energy</i>.https://www.mdpi.com/2673-9976/35/1/5tritium-labeled compoundsradiotraceralbumincarbon nanotubesmolecular dynamicssupercomputer simulation |
| spellingShingle | Vitalii A. Bunyaev Artem V. Sinolits Gennadii A. Badun Study of Carbon Nanotube–Bovine Serum Albumin Interaction Using the Tritium Radiotracer Technique and Supercomputer Simulation Biology and Life Sciences Forum tritium-labeled compounds radiotracer albumin carbon nanotubes molecular dynamics supercomputer simulation |
| title | Study of Carbon Nanotube–Bovine Serum Albumin Interaction Using the Tritium Radiotracer Technique and Supercomputer Simulation |
| title_full | Study of Carbon Nanotube–Bovine Serum Albumin Interaction Using the Tritium Radiotracer Technique and Supercomputer Simulation |
| title_fullStr | Study of Carbon Nanotube–Bovine Serum Albumin Interaction Using the Tritium Radiotracer Technique and Supercomputer Simulation |
| title_full_unstemmed | Study of Carbon Nanotube–Bovine Serum Albumin Interaction Using the Tritium Radiotracer Technique and Supercomputer Simulation |
| title_short | Study of Carbon Nanotube–Bovine Serum Albumin Interaction Using the Tritium Radiotracer Technique and Supercomputer Simulation |
| title_sort | study of carbon nanotube bovine serum albumin interaction using the tritium radiotracer technique and supercomputer simulation |
| topic | tritium-labeled compounds radiotracer albumin carbon nanotubes molecular dynamics supercomputer simulation |
| url | https://www.mdpi.com/2673-9976/35/1/5 |
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