Assessment of Fibrinogen Thermal Conductivity and Interaction Energy with Polyarylethersulfone (PAES) Clinical Hemodialysis Membranes at Normal and Elevated Patient Body Temperatures
Bibliographic record
Abstract
Fibrinogen (FB) can trigger several biological reactions and is one of the critical proteins targeted during hemodialysis (HD). A better understanding of the thermal behavior of FB and its interactions with polymeric membranes during the HD process is needed in both normal and fever temperature conditions. This study calculated the thermal behavior of FB along with its interaction energy with polyarylethersulfone (PAES) clinical HD membranes using molecular dynamics (MD) approaches. The Dreiding force field was used for the MD simulations. The influence of temperature on the thermal conductivity (TC) and the interaction energy of the FB structure was assessed to understand the activation trends in fever conditions. Based on the MD simulation, the TC of FB at normal body temperature was 0.044 and 0.084 W/m·K according to equilibrium and non-equilibrium approaches, respectively. The elevation of temperature from normal to fever conditions increased the thermal conduction of FB to 0.577 and 0.114 W/m·K for equilibrium and non-equilibrium approaches, respectively. In addition, the elevation of patient blood temperature resulted in nearly 32 kcal/mol higher total interaction energy between FB and the PAES model. When end-stage renal disease (ESRD) patients have a HD session and experience fever and elevated temperature as a side effect, the interaction between FB and the membrane increases. More importantly, FB is exposed to more heat passage and accordingly more temperature-induced confirmation and activation compared to other human serum proteins such as albumin.
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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 | 0.001 | 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".