In Silico Study of Hydroxyapatite and Bioglass®: How Computational Science Sheds Light on Biomaterials

Corno, Marta; Chiatti, Fabio; Pedone, Alfonso; Ugliengo, Piero

doi:10.5772/24956

Cited by 13 publications

(17 citation statements)

References 65 publications

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“…For the latter case, a complex reconstruction is operated by water (details will be the subject of a future work). 143 The most interesting case is for the (010) surface, as illustrated on Fig. 10: Ca1 is the only site where water sits molecularly (illustrated in the previous paragraph), whereas for both Ca2 (A and B) and Ca3 it dissociates during geometry optimization, the OH group being shared by three Ca surface ions and the proton being attached to a PQO bond.…”

Section: D2 Dissociative Adsorption Of a Single Water On Ha Surfacesmentioning

confidence: 99%

Hydroxyapatite as a key biomaterial: quantum-mechanical simulation of its surfaces in interaction with biomolecules

Corno

Rimola

Bolis

et al. 2010

Phys. Chem. Chem. Phys.

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134

136

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Hydroxyapatite is the mineral component of human bones and teeth enamel and is used as synthetic biomaterial. It also grows outside bioglasses as a response of their incorporation in body fluids. The focus is then on understanding the microscopic steps occurring at its surfaces as this allows researchers to understand the key features of biomolecular adhesion. This perspective article deals with in silico simulations of these processes by quantum-mechanical methods based on density functional theory using the hybrid B3LYP functional and Gaussian basis functions.

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Section: D2 Dissociative Adsorption Of a Single Water On Ha Surfacesmentioning

confidence: 99%

Hydroxyapatite as a key biomaterial: quantum-mechanical simulation of its surfaces in interaction with biomolecules

Corno

Rimola

Bolis

et al. 2010

Phys. Chem. Chem. Phys.

Self Cite

134

136

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show abstract

“…On the other hand, computer simulations are an alternative way to analyze such microscopic phenomena. A number of ab initio studies have shown great ability in understanding the possible mechanisms of preferential substitution and physicochemical properties in substituted bulk HAP. − Considering the size of the implanted materials, classical molecular dynamics (MD) is considered to be a powerful tool for large-scale simulations of biomaterials and their related phenomena, such as mineralization processes and surface/interface properties. − However, very few MD studies have been devoted to modeling substituted HAP due to the lack of proper force-field parameters for the ions in doped HAP. There is no doubt that an accurate force field is the key point for MD to correctly simulate the biological processes led by biomaterials.…”

Section: Introductionmentioning

confidence: 99%

Molecular Dynamics Characterization of Sr-Doped Biomimetic Hydroxyapatite Nanoparticles

Liu

Xue

2020

J. Phys. Chem. C

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Hydroxyapatite (HAP), which is the main inorganic component of human bones and teeth, has received much attention for its use as an implant material. Doping foreign ions into the HAP lattice structure is a valuable approach to endow and augment its biological characteristics. In this study, based on first-principles calculations, the force-field parameters of strontium ions substituted in HAP were first fitted by a genetic algorithm. The corresponding Sr-doped HAP bulk and surface properties were then characterized by molecular dynamics simulations. The calculated lattice structure, melting temperature, infrared spectra, and elastic parameters of 0–100 at.% Sr-doped HAP are in good agreement with the experimental observations. Several models with fully Sr-substituted HAP were constructed to understand the effects of different pH values. Our simulations indicate that Sr-substituted HAP might exhibit higher solubility along with decreasing pH values. Meanwhile, Sr ions tend to adsorb onto the HAP surface, and the amount of adsorption increases with increasing pH. Finally, the substitution of Sr ions might weaken the adsorption of Glu side-chain analogues but strengthen the adsorption of Lys side-chain analogues on the HAP surface. The force-field parameters developed for Sr in this work could be applied to subsequent studies for interactions between Sr-doped HAP and other biomolecules.

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“…The trace ions include cations (such as Mg 2+ , Na + and K + ) and anions (such as CO ions via the so-called A-type and B-type replacements, respectively. Detailed chemical structures of HAp and other ion-substituted HAp can be found in recent reviews [3][4][5][6][7][8][9] and books [10][11][12][13]. Traditional HAp sintered ceramics (in dense, porous and powder forms) have been used in medical and dental fields [13][14][15][16], and the applications include alveolar ridge reconstruction and augmentation [17,18], fillers for bone defects [19][20][21][22], middle ear implant [23], etc.…”

Section: Introductionmentioning

confidence: 99%

Hydroxylapatite nanoparticles: fabrication methods and medical applications

Okada

Furuzono

2012

Science and Technology of Advanced Materials

126

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Hydroxylapatite (or hydroxyapatite, HAp) exhibits excellent biocompatibility with various kinds of cells and tissues, making it an ideal candidate for tissue engineering, orthopedic and dental applications. Nanosized materials offer improved performances compared with conventional materials due to their large surface-to-volume ratios. This review summarizes existing knowledge and recent progress in fabrication methods of nanosized (or nanostructured) HAp particles, as well as their recent applications in medical and dental fields. In section 1, we provide a brief overview of HAp and nanoparticles. In section 2, fabrication methods of HAp nanoparticles are described based on the particle formation mechanisms. Recent applications of HAp nanoparticles are summarized in section 3. The future perspectives in this active research area are given in section 4.

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In Silico Study of Hydroxyapatite and Bioglass®: How Computational Science Sheds Light on Biomaterials

Cited by 13 publications

References 65 publications

Hydroxyapatite as a key biomaterial: quantum-mechanical simulation of its surfaces in interaction with biomolecules

Hydroxyapatite as a key biomaterial: quantum-mechanical simulation of its surfaces in interaction with biomolecules

Molecular Dynamics Characterization of Sr-Doped Biomimetic Hydroxyapatite Nanoparticles

Hydroxylapatite nanoparticles: fabrication methods and medical applications

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