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Investigating the Interfacial Interactions Between Organic and Inorganic Phases and Their Influence on the Mechanics of Organic Phase in Natural Bone

Published online by Cambridge University Press:  26 February 2011

Rahul Bhowmik ,
Kalpana S Katti  and
Dinesh R Katti
Rahul Bhowmik
Affiliation:
[email protected], North Dakota State University, Civil Engineering, Fargo, ND, 58105, United States
Kalpana S Katti
Affiliation:
[email protected], North Dakota State University, Civil Engineering, Fargo, ND, 58105, United States
Dinesh R Katti
Affiliation:
[email protected], North Dakota State University, Civil Engineering, Fargo, ND, 58105, United States
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Abstract

Bone is a highly ordered nanocomposite system consisting primarily of organic (collagen) and inorganic (hydroxyapatite(HAP)) phases. The nanocrystals of hydroxyapatite (HAP) mineralize at specific locations in bone. The collagen molecule in bone has C and N terminals which are known as C and N telopeptides. We have performed Molecular Dynamics (MD) and Steered MD (SMD) simulations to study the interface between HAP (mineral) and collagen with N-terminal telopeptides. The force field parameters for HAP were taken from our previous study and the force field parameters for collagen with telopeptides were taken from CHARMm force field. We have investigated the detailed conformation of telopeptides interacting with specific surfaces of mineral and the interface between HAP and collagen. The load-deformation behavior of collagen is obtained with SMD simulations. It has been found that the load deformation behavior of collagen is different when in close proximity of and interacting with HAP.

Keywords

biologicalsimulationtissue
Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 975: Symposium DD – Mechanics of Biological and Bio-Inspired Materials , 2006 , 0975-DD02-05
Copyright
Copyright © Materials Research Society 2007

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References

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