Automated Parameterization of Coarse-Grained Polyethylenimine Under Martini Framework
Bibliographic record
Abstract
As a versatile polymer in many applications, synthesized polyethylenimine (PEI) is polydisperse with diverse branched structures that attain pH-dependent protonation states. Understanding the structure-function relationship of PEI is necessary for enhancing its efficacy in various applications. Coarse-grained (CG) simulations can be performed at length- and timescales directly comparable with experimental data while maintaining the molecular perspective. However, manually developing CG forcefields for complex PEI structures is time-consuming and prone to human errors. This article presents a fully automated algorithm that can coarse-grain any branched architecture of PEI from its all-atom (AA) simulation trajectories and topology. The algorithm is demonstrated by coarse-graining a branched 2 kDa PEI, which can replicate the AA diffusion coefficient, radius of gyration, and end-to-end distance of the longest linear chain. Commercially available 25 kDa and 2 kDa Millipore-Sigma PEIs are used for experimental validation. Specifically, branched PEI architectures are proposed, coarse-grained using the automated algorithm, and then simulated at different mass concentrations. The CG-PEIs can reproduce existing experimental data on PEI’s diffusion coefficient and Stokes-Einstein radius at infinite dilution, as well as its intrinsic viscosity. This suggests a strategy where probable chemical structures of synthetic PEIs can be inferred computationally using the developed algorithm. The coarse-graining methodology presented here can also be extended to other polymers.
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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 | 0.002 |
| Meta-epidemiology (narrow) | 0.001 | 0.000 |
| Meta-epidemiology (broad) | 0.001 | 0.001 |
| Bibliometrics | 0.000 | 0.000 |
| Science and technology studies | 0.000 | 0.000 |
| Scholarly communication | 0.001 | 0.001 |
| Open science | 0.001 | 0.001 |
| Research integrity | 0.001 | 0.001 |
| Insufficient payload (model declined to judge) | 0.003 | 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".