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Title: Energetic basis for the molecular-scale organization of bone

Abstract

Here, the remarkable properties of bone derive from a highly organized arrangement of co-aligned nm-scale apatite platelets within a fibrillar collagen matrix. The origin of this arrangement is poorly understood and the crystal structures of hydroxyapatite (HAP) and the non-mineralized collagen fibrils alone do not provide an explanation. Moreover, little is known about collagen-apatite interaction energies, which should strongly influence both the molecular-scale organization and the resulting mechanical properties of the composite. We investigated collagen-mineral interactions by combining dynamic force spectroscopy (DFS) measurements of binding energies with molecular dynamics (MD) simulations of binding and AFM observations of collagen adsorption on single crystals of calcium phosphate for four mineral phases of potential importance in bone formation. In all cases, we observe a strong preferential orientation of collagen binding, but comparison between the observed orientations and TEM analyses native tissues shows only calcium-deficient apatite (CDAP) provides an interface with collagen that is consistent with both. MD simulations predict preferred collagen orientations that agree with observations and results from both MD and DFS reveal large values for the binding energy due to multiple binding sites. These findings reconcile apparent contradictions inherent in a hydroxyapatite or carbonated apatite (CAP) model of bone mineral andmore » provide an energetic rationale for the molecular scale organization of bone.« less

Authors:
 [1];  [2];  [3];  [2];  [4];  [2];  [1]
  1. Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States); Pacific Northwest National Lab. (PNNL), Richland, WA (United States)
  2. Univ. of South Alabama, Mobile, AL (United States)
  3. Zhejiang Univ., Hangzhou (China)
  4. Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States); Univ. of California, San Francisco, CA (United States)
Publication Date:
Research Org.:
Pacific Northwest National Lab. (PNNL), Richland, WA (United States)
Sponsoring Org.:
USDOE
OSTI Identifier:
1415099
Report Number(s):
PNNL-SA-110978
Journal ID: ISSN 0027-8424; 600305000
Grant/Contract Number:  
AC05-76RL01830
Resource Type:
Accepted Manuscript
Journal Name:
Proceedings of the National Academy of Sciences of the United States of America
Additional Journal Information:
Journal Volume: 112; Journal Issue: 2; Journal ID: ISSN 0027-8424
Publisher:
National Academy of Sciences, Washington, DC (United States)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; biomineralization; bone; protein-miuneral interface; dynamic force spectroscopy

Citation Formats

Tao, Jinhui, Battle, Keith C., Pan, Haihua, Salter, E. Alan, Chien, Yung -Ching, Wierzbicki, Andrzej, and De Yoreo, James J. Energetic basis for the molecular-scale organization of bone. United States: N. p., 2014. Web. doi:10.1073/pnas.1404481112.
Tao, Jinhui, Battle, Keith C., Pan, Haihua, Salter, E. Alan, Chien, Yung -Ching, Wierzbicki, Andrzej, & De Yoreo, James J. Energetic basis for the molecular-scale organization of bone. United States. doi:10.1073/pnas.1404481112.
Tao, Jinhui, Battle, Keith C., Pan, Haihua, Salter, E. Alan, Chien, Yung -Ching, Wierzbicki, Andrzej, and De Yoreo, James J. Wed . "Energetic basis for the molecular-scale organization of bone". United States. doi:10.1073/pnas.1404481112. https://www.osti.gov/servlets/purl/1415099.
@article{osti_1415099,
title = {Energetic basis for the molecular-scale organization of bone},
author = {Tao, Jinhui and Battle, Keith C. and Pan, Haihua and Salter, E. Alan and Chien, Yung -Ching and Wierzbicki, Andrzej and De Yoreo, James J.},
abstractNote = {Here, the remarkable properties of bone derive from a highly organized arrangement of co-aligned nm-scale apatite platelets within a fibrillar collagen matrix. The origin of this arrangement is poorly understood and the crystal structures of hydroxyapatite (HAP) and the non-mineralized collagen fibrils alone do not provide an explanation. Moreover, little is known about collagen-apatite interaction energies, which should strongly influence both the molecular-scale organization and the resulting mechanical properties of the composite. We investigated collagen-mineral interactions by combining dynamic force spectroscopy (DFS) measurements of binding energies with molecular dynamics (MD) simulations of binding and AFM observations of collagen adsorption on single crystals of calcium phosphate for four mineral phases of potential importance in bone formation. In all cases, we observe a strong preferential orientation of collagen binding, but comparison between the observed orientations and TEM analyses native tissues shows only calcium-deficient apatite (CDAP) provides an interface with collagen that is consistent with both. MD simulations predict preferred collagen orientations that agree with observations and results from both MD and DFS reveal large values for the binding energy due to multiple binding sites. These findings reconcile apparent contradictions inherent in a hydroxyapatite or carbonated apatite (CAP) model of bone mineral and provide an energetic rationale for the molecular scale organization of bone.},
doi = {10.1073/pnas.1404481112},
journal = {Proceedings of the National Academy of Sciences of the United States of America},
number = 2,
volume = 112,
place = {United States},
year = {2014},
month = {12}
}

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Works referenced in this record:

Scalable molecular dynamics with NAMD
journal, January 2005

  • Phillips, James C.; Braun, Rosemary; Wang, Wei
  • Journal of Computational Chemistry, Vol. 26, Issue 16, p. 1781-1802
  • DOI: 10.1002/jcc.20289