메뉴 건너뛰기




Volumn 32, Issue 1, 2016, Pages 125-134

Cellulose Nanofibrils and Mechanism of their Mineralization in Biomimetic Synthesis of Hydroxyapatite/Native Bacterial Cellulose Nanocomposites: Molecular Dynamics Simulations

Author keywords

[No Author keywords available]

Indexed keywords

BIOMIMETIC PROCESSES; BIOMIMETICS; CALCIUM; CELLULOSE; HYDROXYAPATITE; IONS; NANOFIBERS; NUCLEATION; SOLVATION;

EID: 84954226193     PISSN: 07437463     EISSN: 15205827     Source Type: Journal    
DOI: 10.1021/acs.langmuir.5b03953     Document Type: Article
Times cited : (33)

References (58)
  • 2
    • 0346753799 scopus 로고    scopus 로고
    • Bioinspired organic-inorganic composite materials prepared by an alternate soaking process as a tissue reconstitution matrix
    • Ogomi, D.; Serizawa, T.; Akashi, M. Bioinspired organic-inorganic composite materials prepared by an alternate soaking process as a tissue reconstitution matrix J. Biomed. Mater. Res. 2003, 67A, 1360-1366 10.1002/jbm.a.20053
    • (2003) J. Biomed. Mater. Res. , vol.67 , pp. 1360-1366
    • Ogomi, D.1    Serizawa, T.2    Akashi, M.3
  • 4
    • 84871134173 scopus 로고    scopus 로고
    • Hydroxyapatite bioactivated bacterial cellulose promotes osteoblast growth and the formation of bone nodules
    • Tazi, N.; Zhang, Z.; Messaddeq, Y.; Almeida-Lopes, L.; Zanardi, L. M.; Levinson, D.; Rouabhia, M. Hydroxyapatite bioactivated bacterial cellulose promotes osteoblast growth and the formation of bone nodules AMB Express 2012, 2, 61-71 10.1186/2191-0855-2-61
    • (2012) AMB Express , vol.2 , pp. 61-71
    • Tazi, N.1    Zhang, Z.2    Messaddeq, Y.3    Almeida-Lopes, L.4    Zanardi, L.M.5    Levinson, D.6    Rouabhia, M.7
  • 5
    • 0031599129 scopus 로고    scopus 로고
    • Production and application of microbial cellulose
    • Jonas, R.; Farah, L. F. Production and application of microbial cellulose Polym. Degrad. Stab. 1998, 59, 101-106 10.1016/S0141-3910(97)00197-3
    • (1998) Polym. Degrad. Stab. , vol.59 , pp. 101-106
    • Jonas, R.1    Farah, L.F.2
  • 7
    • 28744448243 scopus 로고    scopus 로고
    • Mechanical properties of bacterial cellulose and interactions with smooth muscle cells
    • Backdahl, H.; Helenius, G.; Bodin, A.; Nannmark, U.; Johansson, B. R.; Risberg, B.; Gatenholm, P. Mechanical properties of bacterial cellulose and interactions with smooth muscle cells Biomaterials 2006, 27, 2141-2149 10.1016/j.biomaterials.2005.10.026
    • (2006) Biomaterials , vol.27 , pp. 2141-2149
    • Backdahl, H.1    Helenius, G.2    Bodin, A.3    Nannmark, U.4    Johansson, B.R.5    Risberg, B.6    Gatenholm, P.7
  • 10
    • 33947270835 scopus 로고    scopus 로고
    • Surface functional group dependent apatite formation on bacterial cellulose microfibrils network in a simulated body fluid
    • Nge, T. T.; Sugiyama, J. Surface functional group dependent apatite formation on bacterial cellulose microfibrils network in a simulated body fluid J. Biomed. Mater. Res., Part A 2007, 81, 124-134 10.1002/jbm.a.31020
    • (2007) J. Biomed. Mater. Res., Part A , vol.81 , pp. 124-134
    • Nge, T.T.1    Sugiyama, J.2
  • 11
    • 34247179163 scopus 로고    scopus 로고
    • Biomimetic synthesis of hydroxyapatite/bacterial cellulose nanocomposites for biomedical applications
    • Wan, Y. Z.; Huang, Y.; Yuan, C. D.; Raman, S.; Zhu, Y.; Jiang, H. J.; He, F.; Gao, C. Biomimetic synthesis of hydroxyapatite/bacterial cellulose nanocomposites for biomedical applications Mater. Sci. Eng., C 2007, 27, 855-864 10.1016/j.msec.2006.10.002
    • (2007) Mater. Sci. Eng., C , vol.27 , pp. 855-864
    • Wan, Y.Z.1    Huang, Y.2    Yuan, C.D.3    Raman, S.4    Zhu, Y.5    Jiang, H.J.6    He, F.7    Gao, C.8
  • 12
    • 84927678872 scopus 로고    scopus 로고
    • Bacterial Cellulose-Based Biomimetic Composites
    • Nge, T. T.; Sugiyama, J.; Bulone, V. Bacterial Cellulose-Based Biomimetic Composites Biopolymers 2010, 346-368 10.5772/10269
    • (2010) Biopolymers , pp. 346-368
    • Nge, T.T.1    Sugiyama, J.2    Bulone, V.3
  • 13
    • 33747064167 scopus 로고    scopus 로고
    • Biomimetic synthesis of calcium-deficient hydroxyapatite in a natural hydrogel
    • Hutchens, A. S.; Benson, S. R.; Evans, R. B.; Oneill, H.; Rawn, J. C. Biomimetic synthesis of calcium-deficient hydroxyapatite in a natural hydrogel Biomaterials 2006, 27, 4661-4670 10.1016/j.biomaterials.2006.04.032
    • (2006) Biomaterials , vol.27 , pp. 4661-4670
    • Hutchens, A.S.1    Benson, S.R.2    Evans, R.B.3    Oneill, H.4    Rawn, J.C.5
  • 15
    • 33747041708 scopus 로고
    • Solute-solvent interactions in polysaccharide systems
    • In, 2 nd ed. Academic Press: New York
    • Dobbins, R. J.; Solute-solvent interactions in polysaccharide systems. In Industrial Gums, Polysaccharides and Their Derivatives, 2 nd ed.; Academic Press: New York, 1973; pp 19-25.
    • (1973) Industrial Gums, Polysaccharides and Their Derivatives , pp. 19-25
    • Dobbins, R.J.1
  • 16
    • 0037036704 scopus 로고    scopus 로고
    • Crystal Structure and Hydrogen-Bonding System in Cellulose Iβ from Synchrotron X-ray and Neutron Fiber Diffraction
    • Nishiyama, Y.; Langan, P.; Chanzy, H. Crystal Structure and Hydrogen-Bonding System in Cellulose Iβ from Synchrotron X-ray and Neutron Fiber Diffraction J. Am. Chem. Soc. 2002, 124, 9074-9082 10.1021/ja0257319
    • (2002) J. Am. Chem. Soc. , vol.124 , pp. 9074-9082
    • Nishiyama, Y.1    Langan, P.2    Chanzy, H.3
  • 17
    • 1942418055 scopus 로고    scopus 로고
    • Biomimetic polymer/apatite composite scaffolds for mineralized tissue engineering
    • Zhang, R.; Ma, P. X. Biomimetic polymer/apatite composite scaffolds for mineralized tissue engineering Macromol. Biosci. 2004, 4, 100-111 10.1002/mabi.200300017
    • (2004) Macromol. Biosci. , vol.4 , pp. 100-111
    • Zhang, R.1    Ma, P.X.2
  • 18
    • 0036771632 scopus 로고    scopus 로고
    • Carbohydrate solution simulations: Producing a force field with experimentally consistent primary alcohol rotational frequencies and populations
    • Kuttel, M.; Brady, J. W.; Naidoo, K. J. Carbohydrate solution simulations: producing a force field with experimentally consistent primary alcohol rotational frequencies and populations J. Comput. Chem. 2002, 23, 1236-1243 10.1002/jcc.10119
    • (2002) J. Comput. Chem. , vol.23 , pp. 1236-1243
    • Kuttel, M.1    Brady, J.W.2    Naidoo, K.J.3
  • 19
    • 0041402820 scopus 로고    scopus 로고
    • Molecular Mechanics Studies of Celluloses. in "glycosyl Hydrolases for Biomass Conversion
    • Palma, R. et al. Molecular Mechanics Studies of Celluloses. In "Glycosyl Hydrolases for Biomass Conversion" ACS Symp. Ser. 2000, 769, 112-130 10.1021/bk-2001-0769.ch007
    • (2000) ACS Symp. Ser. , vol.769 , pp. 112-130
    • Palma, R.1
  • 20
    • 84905505694 scopus 로고    scopus 로고
    • Simulations of the Structure of Cellulose. Computational Modeling in Lignocellulosic Biofuel Production
    • Matthews, J. F.; Himmel, M. E.; Brady, J. W. Simulations of the Structure of Cellulose. Computational Modeling in Lignocellulosic Biofuel Production ACS Symp. Ser. 2010, 1052, 17-53 10.1021/bk-2010-1052.ch002
    • (2010) ACS Symp. Ser. , vol.1052 , pp. 17-53
    • Matthews, J.F.1    Himmel, M.E.2    Brady, J.W.3
  • 22
    • 84872325117 scopus 로고    scopus 로고
    • Molecular simulation of surface reorganization and wetting in crystalline cellulose i and II
    • Maurer, R. J.; Sax, A. F.; Ribitsch, V. Molecular simulation of surface reorganization and wetting in crystalline cellulose I and II Cellulose 2013, 20, 25-42 10.1007/s10570-012-9835-9
    • (2013) Cellulose , vol.20 , pp. 25-42
    • Maurer, R.J.1    Sax, A.F.2    Ribitsch, V.3
  • 26
    • 79953780010 scopus 로고    scopus 로고
    • Analysis of twisting of cellulose nanofibrils in atomistic molecular dynamics simulations
    • Paavilainen, S.; Rog, T.; Vattulainen, I. Analysis of twisting of cellulose nanofibrils in atomistic molecular dynamics simulations J. Phys. Chem. B 2011, 115, 3747-3755 10.1021/jp111459b
    • (2011) J. Phys. Chem. B , vol.115 , pp. 3747-3755
    • Paavilainen, S.1    Rog, T.2    Vattulainen, I.3
  • 28
    • 33748940468 scopus 로고    scopus 로고
    • Swelling behavior of the cellulose Iβ crystal models by molecular dynamics
    • Yui, T.; Nishimura, S.; Akiba, S.; Hayashi, S. Swelling behavior of the cellulose Iβ crystal models by molecular dynamics Carbohydr. Res. 2006, 341, 2521-2530 10.1016/j.carres.2006.04.051
    • (2006) Carbohydr. Res. , vol.341 , pp. 2521-2530
    • Yui, T.1    Nishimura, S.2    Akiba, S.3    Hayashi, S.4
  • 31
    • 24144451813 scopus 로고    scopus 로고
    • A new GROMOS force field for hexopyranose - Based carbohydrates
    • Lins, R. D.; Hunenberger, P. H. A new GROMOS force field for hexopyranose-based carbohydrates J. Comput. Chem. 2005, 26, 1400-1412 10.1002/jcc.20275
    • (2005) J. Comput. Chem. , vol.26 , pp. 1400-1412
    • Lins, R.D.1    Hunenberger, P.H.2
  • 32
    • 0042296402 scopus 로고    scopus 로고
    • OPLS all-atom force field for carbohydrates
    • Damm, W.; Frontera, A.; Tirado-Rives, J.; Jorgensen, W. L. OPLS all-atom force field for carbohydrates J. Comput. Chem. 1997, 18, 1955-1970 10.1002/(SICI)1096-987X(199712)18:16<1955::AID-JCC1>3.3.CO;2-A
    • (1997) J. Comput. Chem. , vol.18 , pp. 1955-1970
    • Damm, W.1    Frontera, A.2    Tirado-Rives, J.3    Jorgensen, W.L.4
  • 34
    • 84881187926 scopus 로고    scopus 로고
    • Unraveling Cellulose Microfibrils: A Twisted Tale
    • Hadden, J. A.; French, A. D.; Woods, R. J. Unraveling Cellulose Microfibrils: A Twisted Tale Biopolymers 2013, 99, 746-756 10.1002/bip.22279
    • (2013) Biopolymers , vol.99 , pp. 746-756
    • Hadden, J.A.1    French, A.D.2    Woods, R.J.3
  • 35
    • 84904629503 scopus 로고    scopus 로고
    • Study of the Process of Mineralization of Nanofibrils of Native Bacterial Cellulose in Solutions of Mineral Ions: Modeling via the Method of Molecular Dynamics
    • Tolmachev, D. A.; Lukasheva, N. V. Study of the Process of Mineralization of Nanofibrils of Native Bacterial Cellulose in Solutions of Mineral Ions: Modeling via the Method of Molecular Dynamics Polym. Sci., Ser. A 2014, 56, 545-557 10.1134/S0965545X14040166
    • (2014) Polym. Sci., Ser. A , vol.56 , pp. 545-557
    • Tolmachev, D.A.1    Lukasheva, N.V.2
  • 37
    • 2942622288 scopus 로고    scopus 로고
    • Development of an improved four-site water model for biomolecular simulations: TIP4P-Ew
    • Horn, H. W.; Swope, W. C.; Pitera, J. W.; Madura, J. D.; Dick, T. J.; Hura, G. L.; Head-Gordon, T. Development of an improved four-site water model for biomolecular simulations: TIP4P-Ew J. Chem. Phys. 2004, 120, 9665-9678 10.1063/1.1683075
    • (2004) J. Chem. Phys. , vol.120 , pp. 9665-9678
    • Horn, H.W.1    Swope, W.C.2    Pitera, J.W.3    Madura, J.D.4    Dick, T.J.5    Hura, G.L.6    Head-Gordon, T.7
  • 38
    • 67650084578 scopus 로고    scopus 로고
    • Ion Pairing in Molecular Simulations of Aqueous Alkali Halide Solutions
    • Fennell, C. J.; Bizjak, A.; Vlachy, V.; Dill, K. A. Ion Pairing in Molecular Simulations of Aqueous Alkali Halide Solutions J. Phys. Chem. B 2009, 113, 6782-6791 10.1021/jp809782z
    • (2009) J. Phys. Chem. B , vol.113 , pp. 6782-6791
    • Fennell, C.J.1    Bizjak, A.2    Vlachy, V.3    Dill, K.A.4
  • 39
    • 36048956049 scopus 로고    scopus 로고
    • Molecular Dynamics Simulations of Proteins: Can the Explicit Water Model Be Varied?
    • Nutt, D. R.; Smith, J. C. Molecular Dynamics Simulations of Proteins: Can the Explicit Water Model Be Varied? J. Chem. Theory Comput. 2007, 3, 1550-1560 10.1021/ct700053u
    • (2007) J. Chem. Theory Comput. , vol.3 , pp. 1550-1560
    • Nutt, D.R.1    Smith, J.C.2
  • 41
    • 0242593434 scopus 로고    scopus 로고
    • Development and current status of the CHARMM force field for nucleic acids
    • MacKerell, J. A. D.; Banavali, N.; Foloppe, N. Development and current status of the CHARMM force field for nucleic acids Biopolymers 2000, 56, 257-265 10.1002/1097-0282(2000)56:4<257::AID-BIP10029>3.0.CO;2-W
    • (2000) Biopolymers , vol.56 , pp. 257-265
    • MacKerell, J.A.D.1    Banavali, N.2    Foloppe, N.3
  • 42
    • 46249092554 scopus 로고    scopus 로고
    • GROMACS 4: Algorithms for Highly Efficient, Load - Balanced, and Scalable Molecular Simulation
    • Hess, B.; Kutzner, C.; Van Der Spoel, D.; Lindahl, E. GROMACS 4: Algorithms for Highly Efficient, Load-Balanced, and Scalable Molecular Simulation J. Chem. Theory Comput. 2008, 4, 435-447 10.1021/ct700301q
    • (2008) J. Chem. Theory Comput. , vol.4 , pp. 435-447
    • Hess, B.1    Kutzner, C.2    Van Der Spoel, D.3    Lindahl, E.4
  • 44
    • 0000388705 scopus 로고    scopus 로고
    • LINCS: A linear constraint solver for molecular simulations
    • Hess, B.; Bekker, H.; Berendsen, H. J. C.; Fraaije, J. G. E. M. LINCS: A linear constraint solver for molecular simulations J. Comput. Chem. 1997, 18, 1463-1472 10.1002/(SICI)1096-987X(199709)18:12<1463::AID-JCC4>3.3.CO;2-L
    • (1997) J. Comput. Chem. , vol.18 , pp. 1463-1472
    • Hess, B.1    Bekker, H.2    Berendsen, H.J.C.3    Fraaije, J.G.E.M.4
  • 45
    • 84986440341 scopus 로고
    • Settle: An analytical version of the SHAKE and RATTLE algorithm for rigid water models
    • Miyamoto, S.; Kollman, P. A. Settle: An analytical version of the SHAKE and RATTLE algorithm for rigid water models J. Comput. Chem. 1992, 13, 952-962 10.1002/jcc.540130805
    • (1992) J. Comput. Chem. , vol.13 , pp. 952-962
    • Miyamoto, S.1    Kollman, P.A.2
  • 46
    • 0000426725 scopus 로고    scopus 로고
    • Interface between monoclinic crystalline cellulose and water: Breakdown of the odd/even duplicity
    • Heiner, A. P.; Teleman, O. Interface between monoclinic crystalline cellulose and water: breakdown of the odd/even duplicity Langmuir 1997, 13, 511-518 10.1021/la960886d
    • (1997) Langmuir , vol.13 , pp. 511-518
    • Heiner, A.P.1    Teleman, O.2
  • 47
    • 0031799657 scopus 로고    scopus 로고
    • Comparison of the interface between water and 4 surfaces of native crystalline cellulose by molecular-dynamics simulations
    • Heiner, A. P.; Kuutti, L.; Teleman, O. Comparison of the interface between water and 4 surfaces of native crystalline cellulose by molecular-dynamics simulations Carbohydr. Res. 1998, 306, 205-220 10.1016/S0008-6215(97)10053-2
    • (1998) Carbohydr. Res. , vol.306 , pp. 205-220
    • Heiner, A.P.1    Kuutti, L.2    Teleman, O.3
  • 49
    • 84866395366 scopus 로고    scopus 로고
    • Interactions Binding Mineral and Organic Phases in Nanocomposites Based on Bacterial Cellulose and Calcium Phosphates
    • Tolmachev, D. A.; Lukasheva, N. V. Interactions Binding Mineral and Organic Phases in Nanocomposites Based on Bacterial Cellulose and Calcium Phosphates Langmuir 2012, 28, 13473-13484 10.1021/la302418x
    • (2012) Langmuir , vol.28 , pp. 13473-13484
    • Tolmachev, D.A.1    Lukasheva, N.V.2
  • 51
    • 0002399962 scopus 로고    scopus 로고
    • Generic mechanism of heterogeneous nucleation and molecular interfacial effects. in Advances in Crystal Growth Research
    • Liu, X. Y. Generic mechanism of heterogeneous nucleation and molecular interfacial effects. In Advances in Crystal Growth Research Elseiver Science B: Amsterdam 2001, 42-46 10.1016/B978-044450747-1/50030-2
    • (2001) Elseiver Science B: Amsterdam , pp. 42-46
    • Liu, X.Y.1
  • 53
    • 0031640676 scopus 로고    scopus 로고
    • Characterization of cellulose surface free energy
    • Dourado, F.; Gama, F. M.; Chibowski, E.; Mota, M. Characterization of cellulose surface free energy J. Adhes. Sci. Technol. 1998, 12, 1081-1090 10.1163/156856198X00740
    • (1998) J. Adhes. Sci. Technol. , vol.12 , pp. 1081-1090
    • Dourado, F.1    Gama, F.M.2    Chibowski, E.3    Mota, M.4
  • 54
    • 79951664504 scopus 로고    scopus 로고
    • Synthesis and characterization of biomimetic hydroxyapatite/sepiolite nanocomposites
    • Wan, C.; Chen, B. Synthesis and characterization of biomimetic hydroxyapatite/sepiolite nanocomposites Nanoscale 2011, 3, 693-700 10.1039/C0NR00650E
    • (2011) Nanoscale , vol.3 , pp. 693-700
    • Wan, C.1    Chen, B.2
  • 55
    • 0242384206 scopus 로고    scopus 로고
    • The structure of CaCl2 aqueous solutions over a wide range of concentration. Interpretation of diffraction experiments via molecular simulation
    • Chialvo, A. A.; Simonson, J. M. The structure of CaCl2 aqueous solutions over a wide range of concentration. Interpretation of diffraction experiments via molecular simulation J. Chem. Phys. 2003, 119, 8052-8061 10.1063/1.1610443
    • (2003) J. Chem. Phys. , vol.119 , pp. 8052-8061
    • Chialvo, A.A.1    Simonson, J.M.2
  • 56
    • 0000080456 scopus 로고
    • Comment on "mean Force Potential for the Calcium-Chloride Ion Pair in Water
    • Dang, L. X.; Smith, D. E. Comment on "Mean Force Potential For The Calcium-Chloride Ion Pair In Water J. Chem. Phys. 1995, 102, 3483-3484 10.1063/1.468572
    • (1995) J. Chem. Phys. , vol.102 , pp. 3483-3484
    • Dang, L.X.1    Smith, D.E.2
  • 57
    • 79958081595 scopus 로고    scopus 로고
    • Ab initio calculation of the potential of mean force for dissociation of aqueous Ca-Cl
    • Timko, J.; De Castro, A.; Kuyucak, S. Ab initio calculation of the potential of mean force for dissociation of aqueous Ca-Cl J. Chem. Phys. 2011, 134, 204510 10.1063/1.3595261
    • (2011) J. Chem. Phys. , vol.134 , pp. 204510
    • Timko, J.1    De Castro, A.2    Kuyucak, S.3
  • 58
    • 84859520451 scopus 로고    scopus 로고
    • Note: Interionic potentials of mean force for Ca2+-Cl- in polarizable water
    • Dang, L. X.; Truong, T. B.; Ginovska-Pangovska, B. Note: Interionic potentials of mean force for Ca2+-Cl- in polarizable water J. Chem. Phys. 2012, 136, 126101 10.1063/1.3697840
    • (2012) J. Chem. Phys. , vol.136 , pp. 126101
    • Dang, L.X.1    Truong, T.B.2    Ginovska-Pangovska, B.3


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.