Plaque Structure, Prevention and Possible Cure of Alzheimer’s Disease: An Exploratory First Principle Molecular Computational Study
Bibliographic record
Abstract
A model of ABeta-sheet in Alzheimer’s disease (AD) and fragments of glutathione (GSH) as a possible AD related antioxidant were studied. Conformational optimizations were performed using a three strand trialanine Beta-pleated sheet as a model of the ABeta-sheet. Two fragments of GSH: Gamma-glutamylmethylamide and N-acetyl-cysteine glycine (N-ACG) were optimized to find their conformational spaces. Calculations were performed using the restricted Hartree-Fock (RHF) formalism with a 3-21 contracted Gaussian (3-21G) basis set (RHF/3-21G level of theory). All conformational studies were carried out from first principles of quantum mechanical computations using the Gaussian 98 (G98) program. On the basis of computed fragment geometries, the initial conformation of the neutral antioxidant glutathione (GSH) was predicted for the future studies. From the study of hydrogen bonding structure of amyloid modeled by three strand trialanine Beta-pleated sheet, a hypothetic peptido-memetic drug was suggested to break ABeta-sheet structure of amyloid in the brain of AD patients.
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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 | 0.001 | 0.002 |
| Meta-epidemiology (narrow) | 0.001 | 0.001 |
| Meta-epidemiology (broad) | 0.002 | 0.001 |
| Bibliometrics | 0.001 | 0.001 |
| Science and technology studies | 0.001 | 0.001 |
| Scholarly communication | 0.001 | 0.001 |
| Open science | 0.001 | 0.001 |
| Research integrity | 0.002 | 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".