Exploration of the Four-Dimensional-Conformational Potential Energy Hypersurface of <i>N</i>-Acetyl-<scp>l</scp>-aspartic Acid <i>N</i>‘-Methylamide with Its Internally Hydrogen Bonded Side-Chain Orientation
Bibliographic record
Abstract
Side-chain conformational potential energy hypersurfaces have been generated and analyzed for each of the nine possible backbone conformers of N -acetyl- l -aspartic acid- N ‘ methylamide. A total of 37 out of the 81 possible conformers were found and optimized at the B3LYP/6-31G(d) level of theory. The relative energies as well as the stabilization exerted by the side-chain on the backbone have been calculated, at this level of theory, for the 37 optimized conformers. Various backbone-backbone (N−H···O C) and backbone-side-chain (N−H···O C; N−H···OH) hydrogen bonds were analyzed. The appearance of the notoriously absent α L backbone conformer was attributed to such a backbone-side-chain (BB−SC) hydrogen bonds as well as a very unusual backbone-backbone (BB−BB) hydrogen bond.
Fetched live from OpenAlex and de-inverted. Abstracts are not stored in this database: the inverted indexes are 8.6 GB of the frame’s 9.3 GB of text, and the host has 13 GB free.
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 | 0.001 |
| Bibliometrics | 0.001 | 0.000 |
| Science and technology studies | 0.001 | 0.000 |
| Scholarly communication | 0.000 | 0.000 |
| Open science | 0.001 | 0.000 |
| Research integrity | 0.000 | 0.000 |
| 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".