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\n  \n 2025\n \n \n (1)\n \n \n
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\n \n\n \n \n \n \n \n \n Integrating computational and experimental advances in bone multiscale mechanics.\n \n \n \n \n\n\n \n Rowe, J.; Shen, S.; de Alcântara, A. C. S.; Skaf, M. S.; Dini, D.; Harrison, N. M.; Hansen, U.; Buehler, M. J.; and Abel, R. L.\n\n\n \n\n\n\n Progress in Materials Science, 153: 101474. September 2025.\n \n\n\n\n
\n\n\n\n \n \n \"IntegratingPaper\n  \n \n \n \"Integrating paper\n  \n \n\n \n \n doi\n  \n \n\n \n link\n  \n \n\n bibtex\n \n\n \n  \n \n abstract \n \n\n \n\n \n \n \n \n \n \n \n\n  \n \n \n\n\n\n
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@article{rowe_integrating_2025,\n\ttitle = {Integrating computational and experimental advances in bone multiscale mechanics},\n\tvolume = {153},\n\tcopyright = {All rights reserved},\n\tissn = {0079-6425},\n\turl = {https://www.sciencedirect.com/science/article/pii/S0079642525000490},\n\tdoi = {10.1016/j.pmatsci.2025.101474},\n\tabstract = {Decades of bone research have revealed the intricate hierarchical structures in bone, from the nanoscale building blocks of collagen and mineral to the complex micro-architecture and macro-geometry. Multiscale architecture confers bones their incredible toughness and strength that enables us to move through our daily lives. However, childhood and adult diseases can cause bone fragility and subsequent fractures, leading to disability, and mortality. A foundational understanding of bone mechanics across disparate scales is critical to improve the diagnosis and management of such diseases. At present, we have limited knowledge of how macroscale deformations that occur during everyday movement are transferred down to the nanoscale in order to resist fracture, especially due to historic limitations in measuring nanoscale mechanics experimentally. Recent advances in both experimental and computational tools are equipping researchers to probe the nanoscale for the first time. Here we provide a timely review of existing and next-generation experimental and computational tools and offer new perspectives on how to leverage the strengths of each approach to overcome the limitations of others. We focus on bone structure ranging from atomistic phenomena to microscale mineralized fibril interactions to build a bottom-up understanding of continuum bone mechanics and accelerate research towards impactful clinical translation.},\n\turldate = {2025-03-31},\n\tjournal = {Progress in Materials Science},\n\tauthor = {Rowe, James and Shen, Sabrina and de Alcântara, Amadeus C. S. and Skaf, Munir S. and Dini, Daniele and Harrison, Nicholas M. and Hansen, Ulrich and Buehler, Markus J. and Abel, Richard L.},\n\tmonth = sep,\n\tyear = {2025},\n\tpages = {101474},\n\turl_paper={https://api.zotero.org/users/9988920/publications/items/75YKZV95/file/view}\n}\n\n\n\n\n\n\n\n
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\n Decades of bone research have revealed the intricate hierarchical structures in bone, from the nanoscale building blocks of collagen and mineral to the complex micro-architecture and macro-geometry. Multiscale architecture confers bones their incredible toughness and strength that enables us to move through our daily lives. However, childhood and adult diseases can cause bone fragility and subsequent fractures, leading to disability, and mortality. A foundational understanding of bone mechanics across disparate scales is critical to improve the diagnosis and management of such diseases. At present, we have limited knowledge of how macroscale deformations that occur during everyday movement are transferred down to the nanoscale in order to resist fracture, especially due to historic limitations in measuring nanoscale mechanics experimentally. Recent advances in both experimental and computational tools are equipping researchers to probe the nanoscale for the first time. Here we provide a timely review of existing and next-generation experimental and computational tools and offer new perspectives on how to leverage the strengths of each approach to overcome the limitations of others. We focus on bone structure ranging from atomistic phenomena to microscale mineralized fibril interactions to build a bottom-up understanding of continuum bone mechanics and accelerate research towards impactful clinical translation.\n
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\n  \n 2023\n \n \n (1)\n \n \n
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\n \n\n \n \n \n \n \n \n Chemical bonds in collagen rupture selectively under tensile stress.\n \n \n \n \n\n\n \n Rowe, J.; and Röder, K.\n\n\n \n\n\n\n Physical Chemistry Chemical Physics, 25(3): 2331–2341. January 2023.\n Publisher: The Royal Society of Chemistry\n\n\n\n
\n\n\n\n \n \n \"ChemicalPaper\n  \n \n \n \"Chemical paper\n  \n \n\n \n \n doi\n  \n \n\n \n link\n  \n \n\n bibtex\n \n\n \n  \n \n abstract \n \n\n \n\n \n \n \n \n \n \n \n\n  \n \n \n\n\n\n
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@article{rowe_chemical_2023,\n\ttitle = {Chemical bonds in collagen rupture selectively under tensile stress},\n\tvolume = {25},\n\tcopyright = {All rights reserved},\n\tissn = {1463-9084},\n\turl = {https://pubs.rsc.org/en/content/articlelanding/2023/cp/d2cp05051j},\n\tdoi = {10.1039/D2CP05051J},\n\tabstract = {Collagen fibres are the main constituent of the extracellular matrix, and fulfil an important role in the structural stability of living multicellular organisms. An open question is how collagen absorbs pulling forces, and if the applied forces are strong enough to break bonds, what mechanisms underlie this process. As experimental studies on this topic are challenging, simulations are an important tool to further our understanding of these mechanisms. Here, we present pulling simulations of collagen triple helices, revealing the molecular mechanisms induced by tensile stress. At lower forces, pulling alters the configuration of proline residues leading to an effective absorption of applied stress. When forces are strong enough to introduce bond ruptures, these are located preferentially in X-position residues. Reduced backbone flexibility, for example through mutations or cross linking, weakens tensile resistance, leading to localised ruptures around these perturbations. In fibre-like segments, a significant overrepresentation of ruptures in proline residues compared to amino acid contents is observed. This study confirms the important role of proline in the structural stability of collagen, and adds detailed insight into the molecular mechanisms underlying this observation.},\n\tlanguage = {en},\n\tnumber = {3},\n\turldate = {2023-06-02},\n\tjournal = {Physical Chemistry Chemical Physics},\n\tauthor = {Rowe, James and Röder, Konstantin},\n\tmonth = jan,\n\tyear = {2023},\n\tnote = {Publisher: The Royal Society of Chemistry},\n\tpages = {2331--2341},\n\turl_paper={https://api.zotero.org/users/9988920/publications/items/7TUTTGBP/file/view}\n}\n
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\n Collagen fibres are the main constituent of the extracellular matrix, and fulfil an important role in the structural stability of living multicellular organisms. An open question is how collagen absorbs pulling forces, and if the applied forces are strong enough to break bonds, what mechanisms underlie this process. As experimental studies on this topic are challenging, simulations are an important tool to further our understanding of these mechanisms. Here, we present pulling simulations of collagen triple helices, revealing the molecular mechanisms induced by tensile stress. At lower forces, pulling alters the configuration of proline residues leading to an effective absorption of applied stress. When forces are strong enough to introduce bond ruptures, these are located preferentially in X-position residues. Reduced backbone flexibility, for example through mutations or cross linking, weakens tensile resistance, leading to localised ruptures around these perturbations. In fibre-like segments, a significant overrepresentation of ruptures in proline residues compared to amino acid contents is observed. This study confirms the important role of proline in the structural stability of collagen, and adds detailed insight into the molecular mechanisms underlying this observation.\n
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