Conformational analysis of N-protonated-?-fluoro-?-vinyl-ethylamine, a protonated adrenaline model: an exploratory first-principle computational study
Bibliographic record
Abstract
The conformational landscapes of N-protonated-?-fluoro-?-vinyl-ethylamine, a fragmented model of L-adrenaline, were explored by full geometry optimization. The study was performed using restricted Hartree-Fock (RHF) formalism with a 3-21 contracted Gaussian (3-21G) basis set (RHF/3-21G level of theory). A complete conformational study of N-protonated-?-fluoro-?-vinyl-ethylamine was carried out from first principles of quantum mechanical computations using the Gaussian 03 (G03) program. The present study was designed to analyze the conformational characteristics of the molecule, a prerequisite to any full investigation of the adrenaline molecule. The relative energies of the various stable conformers of N-protonated-?-fluoro-?-vinyl-ethylamine were calculated for the R and S stereoisomers. For the R stereoisomer, the g-g+ was the most stable and the g+g+ conformer was the least stable. For the S stereoisomer, the g+g- and g-g- were the most and the least stable conformers, respectively. Through the combination analysis of both point and axis chirality, the enantiomeric and diastereomeric relationships of the twelve structures investigated were established. This study presents a preview of all existing stable conformers of adrenaline. Future studies must aim to computationally dock these conformers to the active site of the adrenergic receptor in order to determine which conformer has the greatest biological effect.
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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) | 0.001 | 0.001 |
| Bibliometrics | 0.000 | 0.000 |
| Science and technology studies | 0.000 | 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".