ArticleMolecules (Basel, Switzerland)2024
Computational and Experimental Comparison of Molecularly Imprinted Polymers Prepared by Different Functional Monomers-Quantitative Parameters Defined Based on Molecular Dynamics Simulation.
Article in Molecules (Basel, Switzerland), 2024. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 2 papers.
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2 citing papers in PubMed.
- Molecularly Imprinted Polymers for Biosensing: From Synthetic Recognition to Integrated Biointerfaces.Micromachines · 2026Review
- Pluronic P123/L64 Mixed Micelles as Immediate Release Systems to Enhance the Bioavailability of Praziquantel in Rats.International journal of nanomedicine · 2025Article
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10 authors.
Funding
Abstract
backgroundIn recent years, the advancement of computational chemistry has offered new insights into the rational design of molecularly imprinted polymers (MIPs). From this aspect, our study tried to give quantitative parameters for evaluating imprinting efficiency and exploring the formation mechanism of MIPs by combining simulation and experiments.
methodsThe pre-polymerization system of sulfadimethoxine (SDM) was investigated using a combination of quantum chemical (QC) calculations and molecular dynamics (MD) simulations. MIPs were prepared on the surface of silica gel by a surface-initiated supplemental activator and reducing agent atom transfer radical polymerization (SI-SARA ATRP).
resultsThe results of the QC calculations showed that carboxylic monomers exhibited higher bonding energies with template molecules than carboxylic ester monomers. MD simulations confirmed the hydrogen bonding sites predicted by QC calculations. Furthermore, it was observed that only two molecules of monomers could bind up to one molecule of SDM, even when the functional monomer ratio was up to 10. Two quantitative parameters, namely, the effective binding number (EBN) and the maximum hydrogen bond number (HBN
conclusionsThe method of monomer screening presented in this study can be extended to future investigations of pre-polymerization systems involving different templates and monomers.
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