Uncovering sequence effects in Titanium binding peptides adsorption on TiO2: A molecular dynamics study
Abstract Titanium binding peptides are useful tools for material functionalization in both biomedical and nanotechnology applications because of their ability to attach selectively to titanium surfaces. In this work, we investigate the adsorption behavior of a series of 360 six amino acids long pept...
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Nature Portfolio
2025-07-01
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| Online Access: | https://doi.org/10.1038/s41598-025-10966-3 |
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| author | Roja Rahmani Alexander P. Lyubartsev |
| author_facet | Roja Rahmani Alexander P. Lyubartsev |
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| description | Abstract Titanium binding peptides are useful tools for material functionalization in both biomedical and nanotechnology applications because of their ability to attach selectively to titanium surfaces. In this work, we investigate the adsorption behavior of a series of 360 six amino acids long peptides obtained by permutations of titanium binding peptide residues, RKLPDA, on hydroxylated anatase $$\hbox {TiO}_2$$ (101) surfaces using extensive atomistic molecular dynamics (MD) simulations, with the purpose identifying sequences with stronger adsorption affinity to titanium. Our results show that small changes in amino acid order can significantly affect both binding strength and structural conformations. Peptides with arginine at the N-terminus and lysine or aspartic acid near the C-terminus tended to exhibit more stable adsorption. The clustering and radial distribution function (RDF) analyzes revealed different binding modes and key atomic interactions, with nitrogen-containing groups and, in some cases, $$\hbox {Na}^{+}$$ ions playing a significant role in the anchoring of peptides to the surface. These findings suggest a detailed sequence-level understanding of peptide- $$\hbox {TiO}_{2}$$ interactions and can guide the design of improved peptides for titanium functionalization. |
| format | Article |
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| institution | Kabale University |
| issn | 2045-2322 |
| language | English |
| publishDate | 2025-07-01 |
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| spelling | doaj-art-f6aa814cce664a619765b7b82b76f5052025-08-20T03:42:33ZengNature PortfolioScientific Reports2045-23222025-07-0115111810.1038/s41598-025-10966-3Uncovering sequence effects in Titanium binding peptides adsorption on TiO2: A molecular dynamics studyRoja Rahmani0Alexander P. Lyubartsev1Department of Chemistry, Stockholm UniversityDepartment of Chemistry, Stockholm UniversityAbstract Titanium binding peptides are useful tools for material functionalization in both biomedical and nanotechnology applications because of their ability to attach selectively to titanium surfaces. In this work, we investigate the adsorption behavior of a series of 360 six amino acids long peptides obtained by permutations of titanium binding peptide residues, RKLPDA, on hydroxylated anatase $$\hbox {TiO}_2$$ (101) surfaces using extensive atomistic molecular dynamics (MD) simulations, with the purpose identifying sequences with stronger adsorption affinity to titanium. Our results show that small changes in amino acid order can significantly affect both binding strength and structural conformations. Peptides with arginine at the N-terminus and lysine or aspartic acid near the C-terminus tended to exhibit more stable adsorption. The clustering and radial distribution function (RDF) analyzes revealed different binding modes and key atomic interactions, with nitrogen-containing groups and, in some cases, $$\hbox {Na}^{+}$$ ions playing a significant role in the anchoring of peptides to the surface. These findings suggest a detailed sequence-level understanding of peptide- $$\hbox {TiO}_{2}$$ interactions and can guide the design of improved peptides for titanium functionalization.https://doi.org/10.1038/s41598-025-10966-3Titanium dioxidePeptidesAdsorptionMolecular dynamics |
| spellingShingle | Roja Rahmani Alexander P. Lyubartsev Uncovering sequence effects in Titanium binding peptides adsorption on TiO2: A molecular dynamics study Scientific Reports Titanium dioxide Peptides Adsorption Molecular dynamics |
| title | Uncovering sequence effects in Titanium binding peptides adsorption on TiO2: A molecular dynamics study |
| title_full | Uncovering sequence effects in Titanium binding peptides adsorption on TiO2: A molecular dynamics study |
| title_fullStr | Uncovering sequence effects in Titanium binding peptides adsorption on TiO2: A molecular dynamics study |
| title_full_unstemmed | Uncovering sequence effects in Titanium binding peptides adsorption on TiO2: A molecular dynamics study |
| title_short | Uncovering sequence effects in Titanium binding peptides adsorption on TiO2: A molecular dynamics study |
| title_sort | uncovering sequence effects in titanium binding peptides adsorption on tio2 a molecular dynamics study |
| topic | Titanium dioxide Peptides Adsorption Molecular dynamics |
| url | https://doi.org/10.1038/s41598-025-10966-3 |
| work_keys_str_mv | AT rojarahmani uncoveringsequenceeffectsintitaniumbindingpeptidesadsorptionontio2amoleculardynamicsstudy AT alexanderplyubartsev uncoveringsequenceeffectsintitaniumbindingpeptidesadsorptionontio2amoleculardynamicsstudy |