Deformation-Induced Enthalpy–Entropy Competition Governs Cellular Penetration of Elastic Polymer Nanoparticles: Molecular Thermodynamic–Dynamic Simulations
Bibliographic record
Abstract
The mechanical elasticity of polymeric nanoparticles (NPs) critically governs their interactions with biological membranes, yet the coupled thermodynamic-dynamic mechanisms remain insufficiently resolved. Here, a molecular thermodynamic-dynamic (MTD) framework integrating coarse-grained molecular dynamics, umbrella sampling, well-tempered metadynamics, and transition-state theory is established to elucidate elasticity-regulated penetration. NP deformability drives an enthalpy-entropy competition that shapes depth-dependent free-energy landscapes and translocation behavior. Soft NPs (<100 kPa) exhibit enthalpy-dominated attractions and metastable interfacial wetting that hinder penetration, whereas hard NPs (>1 MPa) display entropy-driven profiles, reduced enthalpic contributions, and accelerated, deeper translocation accompanied by membrane wrapping. Intermediate NPs display a temperature-driven enthalpy-entropy crossover. Dynamically, hard NPs translocate across membranes more rapidly and to greater depths than their soft counterparts. TEM and AFM measurements corroborate the distinct wetting and wrapping behavior. These findings establish a unified thermodynamic-dynamic paradigm for NP-membrane interactions and guide the rational design of nanocarriers.
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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".