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Reference type: Journal
Authors: Nicholls IA, Golker K, Olsson GD, Suriyanarayanan S, Wiklander JG
Article Title: The Use of Computational Methods for the Development of Molecularly Imprinted Polymers.
Publication date: 2021
Journal: Polymers
Volume: 13
Issue: (17)
Article Number: 2841.
DOI: 10.3390/polym13172841
Alternative URL: https://www.mdpi.com/2073-4360/13/17/2841

Abstract: Recent years have witnessed a dramatic increase in the use of theoretical and computational approaches in the study and development of molecular imprinting systems. These tools are being used to either improve understanding of the mechanisms underlying the function of molecular imprinting systems or for the design of new systems. Here, we present an overview of the literature describing the application of theoretical and computational techniques to the different stages of the molecular imprinting process (pre-polymerization mixture, polymerization process and ligand-molecularly imprinted polymer rebinding), along with an analysis of trends within and the current status of this aspect of the molecular imprinting field
Template and target information: review - MIPs and molecular modelling
Author keywords: chemometrics, Computational chemistry, Density functional theory, Molecular dynamics, molecular imprinting, molecularly imprinted polymer, multivariate analysis


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