The Water–Amorphous Calcium Carbonate Interface and Its Interactions with Amino Acids
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Bibliographic record
Abstract
High Resolution Image Download MS PowerPoint Slide Amorphous calcium carbonate is often the first phase to precipitate from solution during the mineralization of calcium carbonate, before the formation of one of the crystalline polymorphs. In vivo, this phase is believed to be essential for the manufacture of minerals displaying nonequilibrium morphologies. The precipitation of this, usually transient, phase and its subsequent transformation into one of the crystalline polymorphs can be controlled by organic molecules. Here, we present a series of molecular dynamics simulations that explore the amorphous calcium carbonate–water interface, the attachment of amino acids onto both hydrous and anhydrous amorphous calcium carbonate, and their effect on the surface. The results show that surface ions have a different coordination number distribution from bulk ions and can diffuse up to two orders of magnitude faster than their bulk counterparts, suggesting that crystallization is much more likely to occur in this region. All the amino acids investigated bind to the amorphous calcium carbonate surfaces. However, acidic amino acids have a clear preference for the surface of amorphous CaCO 3 ·H 2 O. The favored mode of interaction of the amino acids is through amine and/or guanidine moieties. The important ramifications of the results for our understanding of protein–mineral interactions are discussed.
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Full frame distilled prediction
Teacher imitationNot calibrated prevalence, not ground truth. Human validation pending. Learned from the 10,348 direct Codex labels and 10,348 direct Gemma labels. Candidate is the union of thresholded teacher heads; consensus is their intersection. These outputs are machine_predicted_unvalidated and are not human labels or direct frontier model labels.
Codex and Gemma teacher scores by category
| Category | Codex | Gemma |
|---|---|---|
| Metaresearch | 0.000 | 0.000 |
| Meta-epidemiology (narrow) | 0.000 | 0.000 |
| Meta-epidemiology (broad) | 0.000 | 0.000 |
| Bibliometrics | 0.000 | 0.000 |
| Science and technology studies | 0.001 | 0.000 |
| Scholarly communication | 0.001 | 0.001 |
| Open science | 0.000 | 0.000 |
| Research integrity | 0.000 | 0.000 |
| Insufficient payload (model declined to judge) | 0.000 | 0.000 |
Machine scores (provisional)
The two teacher heads of the student model, read on this work. A score orders the frame for review; it never asserts a category, and the validation status ships verbatim with every row.
Baseline scores from an immature model (maturity gate not passed, 7 training rounds). Scores rank; they never assert a category.
score_only:v0-immature-baseline · verbatim from the scoring run: score_only means the number may rank works, and no category label ships from it