caa a22 4500 463232631 CHVBK 20180405153247.0 cr unu---uuuuu 170326e20071101xx s 000 0 eng 10.1007/s10853-007-1914-1 doi (NATIONALLICENCE)springer-10.1007/s10853-007-1914-1 Mechanics of molecular collagen is influenced by hydroxyapatite in natural bone [Elektronische Daten] [Rahul Bhowmik, Kalpana Katti, Dinesh Katti] As often seen in biological structural materials, bone exhibits complex hierarchical structure. The primary constituents of bone are collagen and hydroxyapatite (HAP). HAP mineralizes at specific locations at collagen, in such a way that the c-axis of HAP aligns parallel to collagen molecule. The collagen molecule is helical overall with non-helical ends that are N- or C-telopeptides. The collagen molecule with telopeptides interacts with specific surfaces of mineralized HAP. When subjected to load, the interactions at the interface between HAP and collagen may significantly affect the overall mechanics of the collagen molecule. Here, we have performed molecular dynamics (MD) and steered MD (SMD) simulations in order to understand the load carrying behavior of collagen in the proximity of HAP. Our simulations indicate that the load-deformation response of collagen is different when it interacts with HAP as compared to its response in the absence of HAP. The interface between HAP and collagen affects the overall load-deformation response of collagen. Further, bone also has considerable amount of water and we have observed that water significantly influences the load-deformation response of collagen due to collagen-water-HAP interactions. Springer Science+Business Media, LLC, 2007 Bhowmik Rahul Department of Civil Engineering, North Dakota State University, 58105, Fargo, ND, USA aut Katti Kalpana Department of Civil Engineering, North Dakota State University, 58105, Fargo, ND, USA aut Katti Dinesh Department of Civil Engineering, North Dakota State University, 58105, Fargo, ND, USA aut Journal of Materials Science Springer US; http://www.springer-ny.com 42/21(2007-11-01), 8795-8803 0022-2461 42:21<8795 2007 42 10853 https://doi.org/10.1007/s10853-007-1914-1 text/html Onlinezugriff via DOI 1 research-article jats NATIONALLICENCE 856 40 https://doi.org/10.1007/s10853-007-1914-1 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Bhowmik Rahul Department of Civil Engineering, North Dakota State University, 58105, Fargo, ND, USA aut NATIONALLICENCE 700 1- Katti Kalpana Department of Civil Engineering, North Dakota State University, 58105, Fargo, ND, USA aut NATIONALLICENCE 700 1- Katti Dinesh Department of Civil Engineering, North Dakota State University, 58105, Fargo, ND, USA aut NATIONALLICENCE 773 0- Journal of Materials Science Springer US; http://www.springer-ny.com 42/21(2007-11-01), 8795-8803 0022-2461 42:21<8795 2007 42 10853 Metadata rights reserved Springer special CC-BY-NC licence nationallicence BK010053 XK010053 XK010000 NATIONALLICENCE NATIONALLICENCE NL-springer