ReviewMacromolecules2025
Atomistic Polymer Modeling: Recent Advances and Challenges in Building and Parametrization Workflows.
Review in Macromolecules, 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 5 papers.
What it found
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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.
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Who cites it
5 citing papers in PubMed.
- Methods for the establishment of enzymatic mechanisms - from QM to ML.Chemical science · 2026Review
- PolyRapid: automated high-throughput screening of polymers using a computational workflow.Soft matter · 2026Article
- MolPy: A Large Language Model-Friendly Toolkit for Reactive Topology Editing in Polymer Simulations.Journal of chemical information and modeling · 2026Article
- From Quantum Mechanics to Coarse-Grained Models: Bridging the Gap toward Polymer Rational Design.Journal of chemical theory and computation · 2026Article
- Thermoresponsive Polymers under Solvent Flow through Molecular Dynamics.The journal of physical chemistry. B · 2026Article
Corrections and comments
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Authors and funding
2 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
Synthetic polymers are a broad and versatile class of soft materials covering a large chemical space. "Computational microscopy" approaches such as atomistic molecular dynamics (MD) simulations are an effective tool to validate and rationalize experimental data for structure-property characterization. The predictive quality of MD simulations and the properties derived from them are primarily driven by the accuracy and relevance of the force field used to represent the system. While biomolecular simulation (nucleic acids, proteins) workflows benefit from dedicated toolkits and domain-specific force fields, the modeling of synthetic polymers has not progressed to the same extent. This perspective will discuss recent efforts to improve system building and parametrization workflows for synthetic polymers, and the unique challenges differentiating them from biopolymers. We will outline shortcomings in established workflows, review best practices for FAIR polymer simulations, and highlight new tools/workflows leveraging cheminformatics, direct chemical perception, and neural networks.
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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.