ReviewInternational journal of molecular sciences2023
Rational In Silico Design of Molecularly Imprinted Polymers: Current Challenges and Future Potential.
Review in International journal of molecular sciences, 2023. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 17 papers.
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Who cites it
17 citing papers in PubMed.
- Analytical applications of molecularly imprinted polymers: a personal view.Analytical and bioanalytical chemistry · 2026Review
- From empirical imprinting to programmable synthetic receptors: a perspective on data science and machine learning for molecularly imprinted polymers.Polymer chemistry · 2026Review
- Computationally optimized molecularly imprinted electrochemical sensor based on biomass-derived biochar for paclobutrazol analysis in Radix Angelicae Sinensis.RSC advances · 2026Article
- Template Removal Strategies in Electropolymerized Molecularly Imprinted Polymers: Mechanisms, Challenges, and Perspectives.Sensors (Basel, Switzerland) · 2026Review
- Engineering molecularly imprinted polymers for receptor-specific cancer therapeutics.Nanoscale · 2026Review
- Green Synthesis of Molecularly Imprinted Polymers: Advances Toward Sustainable Materials.Polymers · 2026Review
- Preparation and Application of Sulfamethoxazole-Imprinted Polymer on Solid-Phase Extraction of Pharmaceuticals from Water.Polymers · 2025Article
- Article
- Review
- A Molecularly Imprinted Polymer-Based Porous Silicon Optical Sensor for Quercetin Detection in Wines.ACS applied materials & interfaces · 2025Article
- Molecularly Imprinted Polymers (MIPs): A Multifaceted Tool in Modern Analysis.Current pharmaceutical design · 2025Review
- Recent Progress of Molecularly Imprinted Technique for the Detection of Mycotoxins in Food.Foods (Basel, Switzerland) · 2024Review
- Computer-Assisted Strategies as a Tool for Designing Green Monomer-Based Molecularly Imprinted Materials.International journal of molecular sciences · 2024Review
- Rational design based on multi-monomer simultaneous docking for epitope imprinting of SARS-CoV-2 spike protein.Scientific reports · 2024Article
- Rational Design and Evaluation of Photoactive Molecularly Imprinted Nanoparticles for Tetracycline Degradation Under Visible Light.ACS omega · 2024Article
- Design of Molecularly Imprinted Polymers Using Supercritical Carbon Dioxide Technology.Molecules (Basel, Switzerland) · 2024Review
- Review
Corrections and comments
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Authors and funding
3 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
The rational design of molecularly imprinted polymers has evolved along with state-of-the-art experimental imprinting strategies taking advantage of sophisticated computational tools. In silico methods enable the screening and simulation of innovative polymerization components and conditions superseding conventional formulations. The combined use of quantum mechanics, molecular mechanics, and molecular dynamics strategies allows for macromolecular modelling to study the systematic translation from the pre- to the post-polymerization stage. However, predictive design and high-performance computing to advance MIP development are neither fully explored nor practiced comprehensively on a routine basis to date. In this review, we focus on different steps along the molecular imprinting process and discuss appropriate computational methods that may assist in optimizing the associated experimental strategies. We discuss the potential, challenges, and limitations of computational approaches including ML/AI and present perspectives that may guide next-generation rational MIP design for accelerating the discovery of innovative molecularly templated materials.
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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 Socratic graph.