In silico Analysis and Molecular Dynamic Modeling of Three-dimensional Structure of Glutelin type-B 5-like Proteins from Proso Millet: Effects of Temperature and Electric Field
Bibliographic record
Abstract
Abstract This study determined the 3D structure of glutelin type-B 5-like (GTB) protein from proso millet using homology modeling and investigated the effects of simulated temperature and static electric field on its secondary structures, solvent accessibility surface area (SASA), the radius of gyration (Rg), root mean square deviation (RMSD), and total dipole moment. The result showed that the structure of GTB is majorly a protomer that comprises three monomers with one jelly-like β-barrel and two extended helix domains, and the remaining 35% as coils. Based on the molecular dynamic simulation, the secondary structure of the protein was not disrupted at temperatures between 300–400 K and static electric fields of between 0.1-3 V/nm, albeit the loss of a few amino acid residues. The RMSD increased significantly with an increase in temperature, static electric field, and simulation time. But the Rg and SASA decreased for the same conditions, suggesting that, the protein structure is compacting during thermal and electrical treatment.
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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) | 0.001 | 0.000 |
| Meta-epidemiology (broad) | 0.001 | 0.001 |
| Bibliometrics | 0.000 | 0.000 |
| Science and technology studies | 0.001 | 0.000 |
| Scholarly communication | 0.001 | 0.000 |
| Open science | 0.001 | 0.000 |
| Research integrity | 0.001 | 0.001 |
| 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".