Temperature dependence of the molecular conformations of dilauroyl phosphatidylcholine: A density functional study
Bibliographic record
Abstract
Abstract Born–Oppenheimer molecular dynamics (BOMD) in combination with density functional theory, augmented with a damped empirical dispersion term, has been used to study the behavior of dilauroyl phosphatidylcholine (DLPC) isomers with temperature. In contrast to dimyristoyl phosphatidylcholine (DMPC), the BOMD results show the presence of various conformations at different temperatures. The molecular order–disorder process, quantified by the distance‐fluctuation criterion as a function of temperature, is characterized by two transitions. This is in line with the known two‐phase transitions of DLPC bilayers, involving trans to gauche conformational changes in the alkane chains. The different temperature dependence of the DLPC and DMPC molecules suggests that the experimentally observed unusual dynamics of DLPC bilayers compared to that of longer chain lipids is governed to a large extent by the intramolecular dynamics. A first‐principles methodology applied at the molecular level can thus be an appropriate tool for microscopic analysis of the order–disorder transitions, which are related to the molecular structural transformations within large assemblies. © 2012 Wiley Periodicals, Inc.
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 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".