Computational and structural studies of the Pro-Pro-Thr-Pro tetrapeptide fragment of the Immunoglobulin-A hinge region
Bibliographic record
Abstract
Structural information gathered from molecular dynamics, an X-ray crystal structure and the Protein Data Bank was used in a combinatorial manner to study the energetically accessible conformations of Pro-Pro-Thr-Pro (PPTP), the tetrapeptide fragment of the Immunoglobulin-A hinge region, through quantum mechanical calculations. This served to provide an energetic explanation for the conformational preference of PPTP for either the Type II polyproline helix (PPII) or beta-turn conformation, ultimately providing part of a suitable groundwork for the design and implementation of future inhibitors. The effects of the mono-, di- and tri-peptide fragments on the overall PPTP structure as well as thermodynamic stability and intramolecular hydrogen bonding have been examined. Energetic profiles and structural features obtained from the theoretical and experimental approaches revealed that the relative stability of the PPII and beta-turn conformations appear to be related to intramolecular hydrogen bonding involving the -OH group of the Thr sidechain on the PPTP backbone.
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 | 0.001 | 0.001 |
| Meta-epidemiology (narrow) | 0.001 | 0.001 |
| Meta-epidemiology (broad) | 0.001 | 0.001 |
| Bibliometrics | 0.001 | 0.001 |
| Science and technology studies | 0.001 | 0.001 |
| Scholarly communication | 0.001 | 0.001 |
| Open science | 0.001 | 0.000 |
| Research integrity | 0.001 | 0.001 |
| 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".