Mimicking the Growth of a Pathologic Biomineral: Shape Development and Structures of Calcium Oxalate Dihydrate in the Presence of Polyacrylic Acid

Thomas, Annu; Rosseeva, Elena; Hochrein, Oliver; Carrillo‐Cabrera, W.; Simon, Paul; Duchstein, Patrick; Zahn, Dirk; Kniep, Rüdiger

doi:10.1002/chem.201102228

Cited by 44 publications

(52 citation statements)

References 89 publications

(60 reference statements)

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“…Some of these larger crystals were also in the form of open and closed dumbbells. These same morphologies were observed in a study examining the effects of polyacylic acid (PAA) on the formation of calcium oxalate, albeit using direct addition crystallization methods 18 . The authors performed atomistic simulations of the interactions of PAA with different crystal faces in attempts to explain the resulting crystal structures.…”

Section: Discussionsupporting

confidence: 58%

Initial Investigations in Applying a PILP‐Mineralization System to Calcium Oxalate Formation using Vapor Diffusion

Rodriguez

Khan

Gower

2014

Ceramic Transactions Series

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In attempts to create an in vitro model system for studying the physiochemical mechanisms involved in the formation of kidney stones, the PILP mineralization process was employed. Here it is hypothesized that the acidic proteins present in urine and renal tissue play a central role in idiopathic nephrolithiasis, where non-classical crystallization may take place. In this two stage process, it has been proposed that calcium phosphate (CaP) is first deposited in the basement membrane of the renal tubules and then grows through the renal interstitium reaching the papillary surface to form sub-epithelial plaque called Randall's plaque (RP). The RP, once exposed to urine in the renal pelvis, becomes coated with calcium oxalate (CaOx) to form a stone. This work is the initial foray into determining the influence of a negatively charged polymer upon the formation of calcium oxalate. INTRODUCTIONPathological biomineralization is a complex process, especially in the formation of kidney stones where the unique and changing urinary environment influences the type and frequency of stone occurrence. While most kidney stones are composed of CaOx and/or some CaP, there is also the presence of an organic matrix composed mainly of acid-rich proteins commonly found in the urine 1 · 2 . These urinary macromolecules are thought to modulate mineral precipitation in the urine, which at times is supersaturated with CaOx 3, 4 . The underlying hypothesis of this work is that these macromolecules, although intended to inhibit precipitates, could also play a role in the formation of kidney stones. Work in our group has shown that mimics for these acid-rich proteins (such as polyaspartate) can emulate the biomineralization of bone by enabling intrafibrillar mineralization of collagen 5,6 ' 7 ' 8 . In what is termed the polymer-induced liquid-precursor (PILP) process, the presence of negatively charged polypeptides in CaP crystallization solutions results in the formation of an amorphous CaP precursor. The fluidic nature of this precursor allows for infiltration of collagen fibrils, where the precursor then solidifies to amorphous CaP, and then crystallizes to hydroxapatite. It is thought that the acid-rich proteins found in urine, such as osteopontin, could direct an amorphous CaOx precursor in the same way these proteins do in the bone mineralization system.Evidence by Evans and coworkers has identified the importance of Randall's plaque in the formation of idiopathic kidney stones 9 ' 10 ' "' l2 . What they observed was that spherules of CaP on the order of 50 run are deposited in the basement membrane of the kidney. In our studies, we found that mineralization proceeds through collagen supported crystallization of CaP, finally reaching the renal papillary surface and deposition of CaP as sub-epithelial plaques, the Randall's plaques' 3 . Exposure of the RP to the urinary environment results in coating with CaOx, where the coating is often in the form of multiple concentric spherical laminations. These CaOx laminations suggest a CaOx amor...

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Section: Discussionsupporting

confidence: 58%

Initial Investigations in Applying a PILP‐Mineralization System to Calcium Oxalate Formation using Vapor Diffusion

Rodriguez

Khan

Gower

2014

Ceramic Transactions Series

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“…To predict a crystals shape, the binding energy for solute association to different crystal faces may be used to estimate the ratio of surface growth rates from Boltzmann statistics. In a similar manner, the energy of surfactant (or solvent) molecule association to crystal faces may be used for predicting different stabilizing effects 4…”

Section: Introductionmentioning

confidence: 99%

A Surfactants Walk to Work: Modes of Action of Citrate Controlling (10–10) and (000–1) Zinc Oxide Surface Growth from Solution

Milek

Zahn

2016

Zeitschrift anorg allge chemie

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Molecular dynamics simulations unravel the association of citrate to (10–10) and (000–1) growth fronts of zinc oxide and demonstrate an unexpected mobility of the surfactant. Citrate association to perfectly planar (10–10) and (000–1) ZnO‐ethanol interfaces was found to be favored over dissociation by 1.5–2 eV hence suggesting strongly bound, immobilized surfactants. However, intramolecular stress prevents binding of all three carboxyl groups to planar surfaces and the typical arrangement is that of two carboxyl‐Zn contacts (including two salt bridges each) whilst the remaining carboxyl group is dangling into the solvent. As a consequence, the surfactant exhibits a “walking” mechanism to move along the surface by exchanging the role of its carboxyl groups. This finding has strong implications for the role of citrate during crystal growth as illustrated by a recently developed simulation scheme based on hundreds of individual Zn2+ and OH– ion association steps. In particular, for the (10–10) surface – which grows via formation of ridges embedded by {10–10} faces – these simulations show how citrate ions move towards steps and bind to the growth front by additional 4 eV per surfactant molecule.

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“…An example of the successful application of such models is given by the prediction of the crystal habit based on the evaluation of the (free) energy density of different crystal surfaces. 12 Moreover, habit control by the use of different solvents may often be predicted at reasonable accuracy from calculating the potential energy related to the association of solvent molecules with idealized crystal surface models. 12 On the other hand, theoretical investigations related to the catalytic activity of crystal surfaces often require the consideration of more sophisticated models.…”

Section: Introductionmentioning

confidence: 99%

Molecular modeling of (101̄0) and (0001̄) zinc oxide surface growth from solution: islands, ridges and growth-controlling additives

Milek

Zahn

2015

CrystEngComm

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The mechanism of (1010) and (0001) zinc oxide surface growth from ethanolic solution is investigated by molecular simulation. Growth steps are modelled at the maximum level of detail, i.e. by association of individual Zn 2+ and OH − ions. Apart from structural relaxation, a mixed quantum/classical approach is used to explicitly study the proton-transfer reactions during crystal growth. Starting from idealized surfaces, we find that the (0001) face evolves into rough landscapes composed of small islands separated by~1 nm. On the other hand, the (1010) growth front shows the formation of ridges encompassed by analogous 1010 planes of the wurtzite structure. Contrary to idealized surface models, such rough surfaces obtained from explicit growth simulations enable us to identify considerable differences in both the binding site and energy for the association of growth-controlling additives. Using acetate and citrate ions as examples, we demonstrated the preferential association with peaks and kinks, respectively.

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Mimicking the Growth of a Pathologic Biomineral: Shape Development and Structures of Calcium Oxalate Dihydrate in the Presence of Polyacrylic Acid

Cited by 44 publications

References 89 publications

Initial Investigations in Applying a PILP‐Mineralization System to Calcium Oxalate Formation using Vapor Diffusion

Initial Investigations in Applying a PILP‐Mineralization System to Calcium Oxalate Formation using Vapor Diffusion

A Surfactants Walk to Work: Modes of Action of Citrate Controlling (10–10) and (000–1) Zinc Oxide Surface Growth from Solution

Molecular modeling of (101̄0) and (0001̄) zinc oxide surface growth from solution: islands, ridges and growth-controlling additives

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