Structure and reactions of the peroxy radicals of glycine and alanine in peptides: an <i>ab initio</i> study
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Bibliographic record
Abstract
Abstract Ab initio calculations at the B3LYP/6‐31G(d) and CBS‐RAD level were carried out to investigate the reaction of α C‐centered peroxy radicals of neutral, non‐zwitterionic glycine and alanine (AH), and as residues in model peptides, N ‐formylglycinamide and N ‐formylalaninamide (PH). Bond dissociation enthalpies (BDEs) were calculated for the α C—O ( D ), O—O ( D OO ) and O—H ( D OH ) bonds of glycine and alanine peroxy radicals (AOO, POO) and hydroperoxides (AOOH, POOH). The predicted BDEs at 298 K, in kJ mol −1 are AOO(Gly), D = 70; AOO(Ala), D = 69; POO(Gly), D = 89; POO(Ala), D = 86; AOOH(Gly), D = 237, D OO = 203, D OH = 371; AOOH(Ala), D = 234, D OO = 195, D OH = 368; POOH(Gly), D = 266, D OO = 207, D OH = 380; POOH(Ala), D = 264, D OO = 208, D OH =383. Values of BDE of the peptides in β‐sheet peptide conformations were also estimated by constraining the Ramachandran dihedral angles, Φ and Ψ to, values of −150° and +150°: ( S )‐POO(Gly), D = 99; ( R )‐POO(Gly), D = 78; ( S )‐POO(Ala), D = 88; ( R )‐POO(Ala), D = 83; ( S )‐POOH(Gly), D = 258, D OO = 195, D OH = 362; ( R )‐POOH(Gly), D = 278, D OO = 217, D OH = 404; ( S )‐ POOH(Ala), D = 240, D OO = 192, D OH = 355; ( R )‐POOH(Ala), D = 270, D OO = 204, D OH = 390. The reactions of α C‐peroxy radicals, POO, and α C‐alkoxy radicals, PO, were studied in detail. Copyright © 2004 John Wiley & Sons, Ltd.
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Full frame distilled prediction
Teacher imitationNot calibrated prevalence, not ground truth. Human validation pending. Learned from the 10,348 direct Codex labels and 10,348 direct Gemma labels. Candidate is the union of thresholded teacher heads; consensus is their intersection. These outputs are machine_predicted_unvalidated and are not human labels or direct frontier model labels.
Codex and Gemma teacher scores by category
| Category | Codex | Gemma |
|---|---|---|
| Metaresearch | 0.000 | 0.000 |
| Meta-epidemiology (narrow) | 0.000 | 0.000 |
| Meta-epidemiology (broad) | 0.000 | 0.000 |
| Bibliometrics | 0.000 | 0.000 |
| Science and technology studies | 0.000 | 0.000 |
| Scholarly communication | 0.000 | 0.000 |
| Open science | 0.000 | 0.000 |
| Research integrity | 0.000 | 0.000 |
| Insufficient payload (model declined to judge) | 0.000 | 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 it