Manifold of Polyampholyte Necklaces: From Charge Migration to Hierarchical Structure
Bibliographic record
Abstract
Single-chain conformations of charge-imbalanced polyampholytes are controlled by an interplay of nonelectrostatic interactions between monomers, defined by the solvent quality, and Coulomb forces between charged monomers, which are sensitive to their primary sequence. Electrostatic interactions manifest themselves as effective short-range attractions between opposite charges and, simultaneously, as long-range repulsions owing to a net global charge of the chain. As a result, polyampholytes can adopt globular, stretched, or intermediate necklace conformations. To provide a complete description of their conformational behavior, we consider chains with Markov charge statistics and construct a scaling diagram of states in the coordinates of charge blockiness and solvent quality. Ten scaling regimes of various necklaces are identified, which can be classified into three types: (i) "charge-in-beads" necklaces form at moderate charge blockiness, with the bead size defined by the Rayleigh instability criterion; (ii) "charge-in-strings" necklaces are stable at higher blockiness of like charges, which enables the net charge imbalance to migrate from the beads to the strings; (iii) "hierarchical" necklaces, which are necklace-in-necklace conformations identified herein for the first time, comprise beads of two different sizes that coexist when the charge blockiness is high and the solvent quality is poor. For all three types of necklaces, scaling predictions are quantitatively confirmed by molecular dynamics simulations. Our findings on the conformational statistics of charge-imbalanced polyampholytes may contribute to improved prediction and classification of the structure of intrinsically disordered proteins/regions (IDPs/IDRs).
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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 | 0.001 |
| Meta-epidemiology (narrow) | 0.000 | 0.000 |
| Meta-epidemiology (broad) | 0.000 | 0.000 |
| Bibliometrics | 0.001 | 0.000 |
| Science and technology studies | 0.000 | 0.001 |
| Scholarly communication | 0.001 | 0.001 |
| Open science | 0.000 | 0.000 |
| Research integrity | 0.000 | 0.000 |
| Insufficient payload (model declined to judge) | 0.002 | 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".