Enhanced Understanding of Amphipathic Peptide Adsorbed Structure by Modeling of the Nonlinear Vibrational Response
Bibliographic record
Abstract
We have used molecular dynamics simulations to study the structure and nonlinear vibrational spectra of a face-wise amphipathic α-helical peptide when adsorbed onto hydrophobic, neutral, and charged hydrophilic surfaces from the solution state. Visible-infrared sum-frequency spectroscopy is a powerful probe of interfacial structure, and is unmatched in its sensitivity and specificity for molecules at the buried solid–liquid interface. However, although the resulting experimental spectra serve as fingerprints for the adsorbed-state structure, there is currently limited understanding in how to extract quantitative structural information. We compare our structural results and simulated spectroscopic response with the results of several experimental studies in the literature. We are able to reproduce all of the main features in the experimental observations, and thereby provide some additional fundamental insight into the interaction of this important class of molecules with surfaces of varying hydrophobicity and charge.
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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".