Molecular Dynamics Simulation of a Polyunsaturated Lipid Bilayer Susceptible to Lipid Peroxidation
Bibliographic record
Abstract
Lipid peroxidation is an important part of the pathological pathway of membrane damage in membranes that have high levels of polyunsaturated fatty acids such as linoleic, linolenic, arachidonic, and docosahexaenoic acids. Neural membranes are particularly rich in polyunsaturated acids and such damage is implicated in neurological diseases, such as Alzheimer's disease. To obtain a bilayer model that represents the property of susceptibility to lipid peroxidation, we carried out molecular dynamics (MD) simulations of a bilayer of 1-palmitoyl-2-linoleyl- sn -glycero-3-phosphatidylcholine (PLPC). Parameters for the torsional potentials of the cis,cis -Δ 9,12 bis-allylic region of the linoleate chain were fitted to the results of high-level ab initio calculations on model compounds. The MD simulations of the bilayer provided the structural properties of the system and show that the unsaturation induces disorder and affects the physical properties of the membrane.
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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) | 0.001 | 0.000 |
| Meta-epidemiology (broad) | 0.001 | 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) | 0.003 | 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".