ReviewMolecules (Basel, Switzerland)2021
An Update on Molecularly Imprinted Polymer Design through a Computational Approach to Produce Molecular Recognition Material with Enhanced Analytical Performance.
Review in Molecules (Basel, Switzerland), 2021. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 20 papers.
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Who cites it
20 citing papers in PubMed.
- [Design and synthesis of molecularly imprinted polymers and their applications in medical diagnosis and biocatalysis].Se pu = Chinese journal of chromatography · 2026Review
- Review
- Piperine: From Green Extraction to Clinical Translation-A Review.Drug design, development and therapy · 2026Review
- Preparation and Application of Sulfamethoxazole-Imprinted Polymer on Solid-Phase Extraction of Pharmaceuticals from Water.Polymers · 2025Article
- Molecularly imprinted polymers for illicit drug detection: A review of computational and synthesis methods.Talanta · 2025Review
- Article
- Review
- Theoretical insight and molecular recognition of fluconazole molecularly imprinted polymers: a combined computational and experimental analysis.RSC advances · 2025Article
- Computer-Assisted Strategies as a Tool for Designing Green Monomer-Based Molecularly Imprinted Materials.International journal of molecular sciences · 2024Review
- Development of a paper-based fluorescent carbon quantum dots MIPs sensor for selective detection of lumpy skin disease virus.RSC advances · 2024Article
- Article
- Rational In Silico Design of Molecularly Imprinted Polymers: Current Challenges and Future Potential.International journal of molecular sciences · 2023Review
- Biomolecular Fishing: Design, Green Synthesis, and Performance of l-Leucine-Molecularly Imprinted Polymers.ACS omega · 2023Article
- Towards miniaturized electrochemical sensors for monitoring of polychlorinated biphenyls.Open research Africa · 2023Review
- Atenolol-imprinted polymer: a DFT study.Journal of molecular modeling · 2022Article
- Computational Modelling and Sustainable Synthesis of a Highly Selective Electrochemical MIP-Based Sensor for Citalopram Detection.Molecules (Basel, Switzerland) · 2022Article
- A Disposable Sensor Chip Using a Paste Electrode with Surface-Imprinted Graphite Particles for Rapid and Reagentless Monitoring of Theophylline.Molecules (Basel, Switzerland) · 2022Article
- The Selectivity of Immunoassays and of Biomimetic Binding Assays with Imprinted Polymers.International journal of molecular sciences · 2021Article
- Factors Affecting Preparation of Molecularly Imprinted Polymer and Methods on Finding Template-Monomer Interaction as the Key of Selective Properties of the Materials.Molecules (Basel, Switzerland) · 2021Review
- The Selectivity of Molecularly Imprinted Polymers.Polymers · 2021Article
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4 authors.
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Abstract
Molecularly imprinted polymer (MIP) computational design is expected to become a routine technique prior to synthesis to produce polymers with high affinity and selectivity towards target molecules. Furthermore, using these simulations reduces the cost of optimizing polymerization composition. There are several computational methods used in MIP fabrication and each requires a comprehensive study in order to select a process with results that are most similar to properties exhibited by polymers synthesized through laboratory experiments. Until now, no review has linked computational strategies with experimental results, which are needed to determine the method that is most appropriate for use in designing MIP with high molecular recognition. This review will present an update of the computational approaches started from 2016 until now on quantum mechanics, molecular mechanics and molecular dynamics that have been widely used. It will also discuss the linear correlation between computational results and the polymer performance tests through laboratory experiments to examine to what extent these methods can be relied upon to obtain polymers with high molecular recognition. Based on the literature search, density functional theory (DFT) with various hybrid functions and basis sets is most often used as a theoretical method to provide a shorter MIP manufacturing process as well as good analytical performance as recognition material.
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