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Progress in Chemistry 2012, Vol. 24 Issue (05): 737-746 Previous Articles   Next Articles

Special Issue: 计算化学

• Review •

Computer Simulation Studies on Apatite Crystal and Its Interaction with Biologic Molecules

Shen Juan, Jin Bo, Jiang Qiying, Zhong Guoqing, Huo Jichuan   

  1. Engineering Research Center of Biomass Materials, Ministry of Education, Southwest University of Science and Technology, Mianyang 621010, China
  • Received: Revised: Online: Published:
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Biological apatite is the main inorganic mineral component of animal and human bone and tooth enamel, moreover apatite mineral composition and structure affect on the bone and tooth enamel mechanical strength and physiological behavior. The structure of hydroxyapatite (HAP) has proved more difficult to resolve, two different hydroxyl arrangements may occur in HAP resulting in hexagonal and monoclinic structures. Extensive isomorphic substitutions may greatly affect the properties of this mineral. In the paper, computational methods are well placed to calculate at the atomic level the geometry and relative energies of the various possible hydroxy groups in apatite, and they have been employed to study the uptake and distribution of small molecule or biomacromolecule in the hydroxyapatite. Application of computer simulation at the atomic level to investigate apatites, especially HAP, is anticipated to provide a deeper understanding of crystal chemistry and interaction with biomacromolecules. These results offer a more comprehensive investigation of bio-apatite and perspective applications.

Contents
1 Introduction
2 Applications of computer simulation to the apatite crystal
3 Applications of computer simulation to the apatite substitution
4 The interaction of apaptite and other molecules or ions
4.1 The interaction of apaptite and water molecules
4.2 The interaction of apaptite and haloid ions
4.3 The interaction of apaptite and citric acid molecules
4.4 The interaction of apaptite and biologic molecules
5 Conclusions and Outlook

Key words: apatite, crystal structure, substitution, computational chemistry

CLC Number: 

[1] Dorozhkin S V, Epple M. Chem. Inform., 2002, 33: 267—267
[2] Narasaraju T S B, Phebe D E. J. Mater. Sci., 1996, 31: 1—21
[3] Dorozhkin S V, Epple M. Angew. Chem. Int. Ed., 2002, 41: 3130—3146
[4] Cho G, Wu Y, Ackerman J L. Science, 2003, 300: 1123—1127
[5] Loong C K, Rey C, Kuhn L T, Combes C, Wu Y, Chen S H, Glimcher M J. Bone, 2000, 26: 599—602
[6] Taylor M G, Parker S F, Simkiss K, Mitchell P C H. Phys. Chem. Chem. Phys., 2001, 3: 1514—1517
[7] Hauptmann S, Dufner H, Brickmann J, Kast S M, Berry R S. Phys. Chem. Chem. Phys., 2003, 5: 635—639
[8] Lee W T, Dove M T, Salje E K H. J. Phys. Condens. Matter, 2000, 12: 9829—9841
[9] Rabone J, de Leeuw N. Phys. Chem. Miner., 2007, 34: 495—506
[10] Rabone J A L, de Leeuw N H. J. Comput. Chem., 2006, 27: 253—266
[11] De Leeuw N H. J. Mater. Chem., 2010, 20: 5376—5389
[12] Elliott J C, Mackie P E, Young R A. Science, 1973, 180: 1055—1057
[13] Kay M I, Young R A, Posner A S. Nature, 1964, 204: 1050—1052
[14] Sudarsanan K, Young R A. Acta Crystallogr. Sect. B: Struct. Sci., 1969, 25: 1534—1543
[15] Hochrein O, Kniep R, Zahn D. Chem. Mater., 2005, 17: 1978—1981
[16] Suda H, Yashima M, Kakihana M, Yoshimura M. J. Phys. Chem., 1995, 99: 6752—6754
[17] Takahashi H, Yashima M, Kakihana M, Yoshimura M. Thermochim. Acta, 2001, 371: 53—56
[18] Zahn D, Hochrein O. Z. Anorg. Allg. Chem., 2005, 631: 1134—1138
[19] Ma G, Liu X Y. J. Cryst. Growth, 2009, 9: 2991—2994
[20] De Leeuw N H. Chem. Commun., 2001, 1646—1647
[21] De Leeuw N H. Phys. Chem. Chem. Phys., 2002, 4: 3865—3871
[22] Pedone A, Corno M, Civalleri B, Malavasi G, Menziani M C, Segre U, Ugliengo P. J. Mater. Chem., 2007, 17: 2061—2068
[23] Zahn D, Hochrein O. Z. Anorg. Allg. Chem., 2006, 632: 79—83
[24] Calderín L, Stott M J, Rubio A. Phys. Rev. B, 2003, 67: art. no. 134106
[25] Haverty D, Tofail S A M, Stanton K T, McMonagle J B. Phys. Rev. B, 2005, 71: art. no. 094103
[26] Nakamura S, Takeda H, Yamashita K. J. Appl. Phys., 2001, 89: 5386—5392
[27] Hitmi N, LaCabanne C, Young R A. J. Phys. Chem. Solids, 1988, 49: 541—550
[28] Mostafa N Y, Brown P W. J. Phys. Chem. Solids, 2007, 68: 431—437
[29] Cruz F J A L, Canongia Lopes J N, Calado J C G, Minas da Piedade M E. J. Phys. Chem. B, 2005, 109: 24473—24479
[30] Cruz F J A L, Canongia Lopes J N, Calado J C G. J. Phys. Chem. B, 2006, 110: 4387—4392
[31] Cruz F J A L, Lopes J N C, Calado J C G. Fluid Phase Equilib., 2007, 253: 142—146
[32] Zahn D, Hochrein O. J. Solid State Chem., 2008, 181: 1712—1716
[33] Posner A S. Physiol. Rev., 1969, 49: 760—792
[34] Fleet M E, Liu X. J. Solid State Chem., 2004, 177: 3174—3182
[35] Fleet M E, Liu X. Biomaterials, 2005, 26: 7548—7554
[36] Wilson R M, Elliott J C, Dowker S E P, Smith R I. Biomaterials, 2004, 25: 2205—2213
[37] Peeters A, de Maeyer E A P, van Alsenoy C, Verbeeck R M H. J. Phys. Chem. B, 1997, 101: 3995—3998
[38] Astala R, Stott M J. Chem. Mater., 2005, 17: 4125—4133
[39] Peroos S, Du Z, de Leeuw N H. Biomaterials, 2006, 27: 2150—2161
[40] Wilson E E, Awonusi A, Morris M D, Kohn D H, Tecklenburg M M, Beck L W. J. Bone Miner. Res., 2005, 20: 625—634
[41] Wilson E E, Awonusi A, Morris M D, Kohn D H, Tecklenburg M M J, Beck L W. Biophys. J., 2006, 90: 3722—3731
[42] Corno M, Rimola A, Bolis V, Ugliengo P. Phys. Chem. Chem. Phys., 2010, 12: 6309—6329
[43] Cooper T G, de Leeuw N H. Langmuir, 2004, 20: 3984—3994
[44] Tilocca A, Cormack A N. ACS Appl. Mater. Interfaces, 2009, 1: 1324—1333
[45] Mkhonto D, de Leeuw N H. J. Mater. Chem., 2002, 12: 2633—2642
[46] Zahn D, Hochrein O. Phys. Chem. Chem. Phys., 2003, 5: 4004—4007
[47] Pan H, Tao J, Wu T, Tang R. Frontiers of Chemistry in China, 2007, 2: 156—163
[48] De Leeuw N H. Phys. Chem. Chem. Phys., 2004, 6: 1860—1866
[49] Filgueiras M R T, Mkhonto D, de Leeuw N H. J. Cryst. Growth, 2006, 294: 60—68
[50] De Leeuw N H, Rabone J A L. Cryst. Eng. Comm., 2007, 9: 1178—1186
[51] Du C, Falini G, Fermani S, Abbott C, Moradian-Oldak J. Science, 2005, 307: 1450—1454
[52] Koutsopoulos S, Dalas E. Langmuir, 2001, 17: 1074—1079
[53] Matsumoto T, Okazaki M, Inoue M, Hamada Y, Taira M, Takahashi J. Biomaterials, 2002, 23: 2241—2247
[54] Koutsopoulos S, Dalas E. J. Colloid Interface Sci., 2000, 231: 207—212
[55] Gajjeraman S, Narayanan K, Hao J, Qin C, George A. J. Biol. Chem., 2007, 282: 1193—1204
[56] Hunter G K, Hauschka P V, Poole A R, Rosenberg L C, Goldberg H A. Biochem. J., 1996, 317: 59—64
[57] Koutsopoulos S, Dalas E. Langmuir, 2000, 16: 6739—6744
[58] Jack K S, Vizcarra T G, Trau M. Langmuir, 2007, 23: 12233—12242
[59] Duffy D M, Harding J H. Langmuir, 2004, 20: 7637—7642
[60] Harding J H, Duffy D M. J. Mater. Chem., 2006, 16: 1105—1112
[61] Santos O, Kosoric J, Hector M P, Anderson P, Lindh L. J. Colloid Interface Sci., 2008, 318: 175—182
[62] Bhowmik R, Katti K S, Katti D. Polymer, 2007, 48: 664—674
[63] Mkhonto D, Ngoepe P, Cooper T, de Leeuw N. Phys. Chem. Miner., 2006, 33: 314—331
[64] Shen J W, Wu T, Wang Q, Pan H H. Biomaterials, 2008, 29: 513—532
[65] Zhang Z S, Pan H H, Tang R K. Frontiers of Materials Science in China, 2008, 2: 239—245
[66] Pan H, Tao J, Xu X, Tang R. Langmuir, 2007, 23: 8972—8981
[67] Busch S, Dolhaine H, DuChesne A, Heinz S, Hochrein O, Laeri F, Podebrad O, Vietze U, Weiland T, Kniep R. Eur. J. Inorg. Chem., 1999, 1643—1653
[68] Busch S, Schwarz U, Kniep R. Chem. Mater., 2001, 13: 3260—3271
[69] Tlatlik H, Simon P, Kawska A, Zahn D, Kniep R. Angew. Chem. Int. Ed., 2006, 45: 1905—1910
[70] Vaidyanathan T K, Vaidyanathan J. J. Biomed. Mater. Res. B, 2009, 88B: 558—578
[71] Paparcone R, Kniep R, Brickmann J. Phys. Chem. Chem. Phys., 2009, 11: 2186—2194
[72] Brickmann J, Paparcone R, Kokolakis S, Zahn D, Duchstein P, Carrillo-Cabrera W, Simon P, Kniep R. Chem. Phys. Chem., 2010, 11: 1851—1853
[73] Simon P, Zahn D, Lichte H, Kniep R. Angew. Chem. Int. Ed., 2006, 45: 1911—1915
[74] Batina N, Renugopalakrishnan V, Casillas Lavín P N, Guerrero J C H, Morales M, Garduo-Juárez R, Lakka S L. Calcif. Tissue Int., 2004, 74: 294—301
[75] Shaw W J, Campbell A A, Paine M L, Snead M L. J. Biol. Chem., 2004, 279: 40263—40266
[76] Raut V P, Agashe M A, Stuart S J, Latour R A. Langmuir, 2005, 21: 1629—1639
[77] Almora-Barrios N, de Leeuw N H. Cryst. Eng. Comm., 2010, 12: 960—967
[78] Brès E F, Hutchison J L. J. Biomed. Mater. Res., 2002, 63: 433—440
[79] Almora-Barrios N, Austen K F, de Leeuw N H. Langmuir, 2009, 25: 5018—5025
[80] Almora-Barrios N, de Leeuw N H. Langmuir, 2010, 26: 14535—14542
[81] Schepers T, Brickmann J, Hochrein O, Zahn D. Z. Anorg. Allg. Chem., 2007, 633: 411—414
[82] Kawska A, Hochrein O, Brickmann J, Kniep R, Zahn D. Angew. Chem. Int. Ed., 2008, 47: 4982—4985
[83] Ganss B, Kim R H, Sodek J. Crit. Rev. Oral Biol. Medicine, 1999, 10: 79—98
[84] George A, Veis A. Chem. Rev., 2008, 108: 4670—4693
[85] Yang Y, Cui Q, Sahai N. Langmuir, 2010, 26: 9848—9859
[86] Makrodimitris K, Masica D L, Kim E T, Gray J J. J. Am. Chem. Soc., 2007, 129: 13713—13722
[87] Dong X L, Zhou H L, Wu T, Wang Q. J. Phys. Chem. B, 2008, 112: 4751—4759
[88] Dong X, Wang Q, Wu T, Pan H. Biophys. J., 2007, 93: 750—759
[89] Zhou H, Wu T, Dong X, Wang Q, Shen J. Biochem. Biophys. Res. Commun., 2007, 361: 91—96
[90] Isralewitz B, Baudry J, Gullingsrud J, Kosztin D, Schulten K. J. Mol. Graph. Model., 2001, 19: 13—25
[91] Moradian-Oldak J, Bouropoulos N, Wang L, Gharakhanian N. Matrix Biol., 2002, 21: 197—205
[92] Chen X, Wang Q, Shen J, Pan H, Wu T. J. Phys. Chem. C, 2006, 111: 1284—1290
[93] Kawska A, Brickmann J, Kniep R, Hochrein O, Zahn D. J. Chem. Phys., 2006, 124: 24513—24517
[94] De Yoreo J J, Dove P M. Science, 2004, 306: 1301—1302
[95] Wang L, Nancollas G H. Chem. Rev., 2008, 108: 4628—4669
[96] Teng H H, Dove P M, Orme C A, de Yoreo J J. Science, 1998, 282: 724—727
[97] Orme C A, Noy A, Wierzbicki A, McBride M T, Grantham M, Teng H H, Dove P M, de Yoreo J J. Nature, 2001, 411: 775—779
[98] Hoang Q Q, Sicheri F, Howard A J, Yang D S C. Nature, 2003, 425: 977—980
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