The Conformational Ensemble of the β-Casein Phosphopeptide Reveals Two Independent Intrinsically Disordered Segments
Bibliographic record
Abstract
The β-casein phosphopeptide 1-25 (βCPP) is involved in calcium binding, cellular transduction, and dental remineralization. Though the net charge of 13e suggests an intrinsically disordered peptide, it has been shown to possibly maintain partial structure. To investigate the nature and extent of its conformational disorder, 100 independent molecular dynamics simulations (cumulative time of 30 μs) were conducted in explicit water with 0.1 M sodium chloride. βCPP adopted an ensemble of conformations (Rg = 8.61 ± 0.06 Å) stabilized primarily by ionic interactions and less so by hydrogen bonding (HB). Intramolecular contact maps showed a lack of interaction between the peptide's head (RELEELNVPGEIVEΣ) and tail (ΣΣΣEESITR) segments, suggesting their conformational independence. While many backbone HB interactions were observed between the amino acids in each segment, there was no persistent secondary structure evident. Our findings provide a framework for further investigation of βCPP's conformation and mechanism of action upon binding to calcium phosphate.
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How this classification was reachedexpand
Full frame machine prediction
Teacher imitationNot calibrated prevalence, not ground truth. Human validation pending. The Gemma side is a direct model label for every work in the frame, read from the title-only record. The Codex side is a classifier learned from the 10,348 direct Codex labels and calibrated to design-weighted sample rates; fields without enough sample support carry no Codex call. Candidate is the union of the two sides; consensus is their intersection. These outputs are machine_predicted_unvalidated and are not human labels.
Distilled classifier scores by category (both heads)
| 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 | 0.000 | 0.000 |
| Scholarly communication | 0.000 | 0.000 |
| Open science | 0.000 | 0.000 |
| Research integrity | 0.000 | 0.000 |
| Insufficient payload (model declined to judge) | 0.001 | 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 itClassification
machine, unvalidatedMachine predicted; a candidate call from one source (direct Gemma or distilled Codex), not a consensus.
How this classification was reached, model by model and score by score, is at the end of the page under "How this classification was reached".