ArticlePolymers2025
Energy Landscape-Guided Virtual Screening of Side-Chain Engineering in Polymer Dynamics Design.
Article in Polymers, 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.
What it found
Each row is one number read from the abstract, on the scale the paper reported it, with its interval. Left of the dashed line favours the treatment, right favours the comparator. Under each row is the sentence it came from. New to these charts? A ten-minute tutorial.
The abstract states no effect estimate the extractor could read, or names no intervention and outcome on the map, so this paper lights no cell and moves no belief. It is still indexed, cited and linked below.
The trial behind it
Trials whose registry record cites this paper, or whose number appears in the abstract. A trial that started after this paper was published is citing it as background, not reporting it.
Neither the registry nor the abstract names a trial number. If this is a trial report, that itself is worth knowing.
Who cites it
0 citing papers in PubMed.
No citing paper in PubMed yet.
Corrections and comments
PubMed lists nothing against this paper. Absence here is not a guarantee, only a check that was made.
Authors and funding
3 authors.
Funding
Abstract
Side-chain engineering is versatile for tuning the chain mobility of graft polymers and governs their thermal stability. However, it remains elusive to predict the graft effect on chain mobility, especially for competitive side-chain types. Here, relying on molecular dynamics simulation and energy landscape theory, we introduce a three-stage virtual pipeline to sequentially refine the screening of graft chain mobility while minimizing computation cost, by taking the example of grafting similar side-chain types (hydroxyethyl methacrylate (HEMA), methyl methacrylate (MMA), and vinyl acetate (VAC)) onto amorphous polypropylene (PP). Ascribed to their structural similarity, these graft systems exhibit a non-evident chain mobility distinction, with the atom displacement-governing the local "roughness" in potential energy landscape (PEL)-exhibiting only weak-to-modest correlation with their initial atomic energy, volume, and stress. This necessitates the subsequent-stage screening for broader PEL navigation, which confirms a stability and roughness rank of VAC ≥ MMA > HEMA > PP, with their chain activation energy revealing that these side chains enhance the PEL roughness through a counterbalance between possibly lowering the overall energy barrier but extensively wrinkling the landscape. Overall, the three-stage screening establishes a state-of-the-art efficient strategy to evaluate thermal stability of graft polymers in stepwise higher precision from local to ergodic roughness inspection.
Indexed as
Identifiers
What OpenQuestion holds
Registered trials
Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.