Influence of Cu<sup>+</sup> on the RS−NO Bond Dissociation Energy of S-Nitrosothiols
Bibliographic record
Abstract
Density functional theory methods have been used to investigate the role and effects of Cu+ binding to the S and N centers of the -SNO functional group within S-nitrosothiols (RSNOs), on the lability of the NO group. The binding of Cu+ to the S center is found to weaken the S-N bond, while the N-O bond is concomitantly strengthened, consistent with the notion that Cu+ binding catalyzes NO radical release. In contrast, however, the binding of Cu+ to the N center is found to dramatically shorten and strengthen the S-N bond with a concomitant lengthening of the N-O bond, suggesting stabilization of the RSNOs against NO release. Upon solvation, complexes with Cu+ bound to the N center are stabilized relative to the corresponding S-bound complexes, though remaining slightly higher in energy. The barriers to interconversion between corresponding isomers were also investigated. Implications for biochemical regulation of NO release from RSNOs are discussed.
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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) | 0.000 | 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) | 0.002 | 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".