EXPLORING CONFORMATIONAL SPACES AND AGGREGATION PREFERENCES OF SERINE-ASPARAGINE AND VALINE-ASPARAGINE DIMERS BY IRMPD SPECTROSCOPY AND QUANTUM CHEMISTRY
Bibliographic record
Abstract
Amino acids, often refered as the building blocks of proteins, are not only crutial in our body for all sorts of biological functions they support, but also are significantly important to chemistry and life sciences for their chirality properties. The mirror-imaged pair of a chiral amino acid share the same chemical formula but may respond very differently when interacting with a chiral acceptor site. In this presented work, the protonated dimers of asparagine with either serine or valine in their homochiral and heterochiral forms were investigated using an Infrared Multiple-Photon Dissociation (IRMPD) spectrometer. A three-tiered approach was developd to identify possible homochiral and heterochiral dimers. Harmonic frequency calculations were further carried out to interpret the observed IRMPD spectra. Analyses of these ensembles reveal a strong preference for the migration of the excess proton during the photodissociation process from serine and valine to asparagine. The structural and energetic relationships in the protonated homochiral and heterochiral serine-asparagine and valine-asparagine dimers will also be discussed in this talk. \n\n\n\n\n1. M. Heger, J. Cheramy, F. Xie, Z. Chen and Y. Xu, J. Mol. Spectrosc., 2018, 352, 36–44.
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How this classification was reachedexpand
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 itClassification
machine, unvalidatedMachine predicted; a candidate call from one teacher head, 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".