The Use of Computational Methods for the Development of Molecularly Imprinted Polymers

Nicholls, Ian A.; Golker, Kerstin; Olsson, Gustaf D.; Suriyanarayanan, Subramanian; Wiklander, Jesper G.

doi:10.3390/polym13172841

Cited by 47 publications

(27 citation statements)

References 661 publications

(507 reference statements)

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“…Appropriate simulations and computations have led to new methods for describing, predicting, and analyzing the complexity of molecular imprinting process without repeated laboratory experiments, an endeavor that saves time, energy, and the disposal of chemicals [ 42 , 43 , 44 , 45 ]. Researchers have demonstrated that computational studies based on molecular dynamics (MD) simulations can provide a realistic description of functional monomer-template interactions and, at the same time, explore the effects of different monomer ratios in the polymerization mixture [ 42 , 46 ].…”

Section: Introductionmentioning

confidence: 99%

Computational Modelling and Sustainable Synthesis of a Highly Selective Electrochemical MIP-Based Sensor for Citalopram Detection

et al. 2022

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A novel molecularly imprinted polymer (MIP) has been developed based on a simple and sustainable strategy for the selective determination of citalopram (CTL) using screen-printed carbon electrodes (SPCEs). The MIP layer was prepared by electrochemical in situ polymerization of the 3-amino-4 hydroxybenzoic acid (AHBA) functional monomer and CTL as a template molecule. To simulate the polymerization mixture and predict the most suitable ratio between the template and functional monomer, computational studies, namely molecular dynamics (MD) simulations, were carried out. During the experimental preparation process, essential parameters controlling the performance of the MIP sensor, including CTL:AHBA concentration, number of polymerization cycles, and square wave voltammetry (SWV) frequency were investigated and optimized. The electrochemical characteristics of the prepared MIP sensor were evaluated by both cyclic voltammetry (CV) and electrochemical impedance spectroscopy (EIS) techniques. Based on the optimal conditions, a linear electrochemical response of the sensor was obtained by SWV measurements from 0.1 to 1.25 µmol L−1 with a limit of detection (LOD) of 0.162 µmol L−1 (S/N = 3). Moreover, the MIP sensor revealed excellent CTL selectivity against very close analogues, as well as high imprinting factor of 22. Its applicability in spiked river water samples demonstrated its potential for adequate monitoring of CTL. This sensor offers a facile strategy to achieve portability while expressing a willingness to care for the environment.

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Section: Introductionmentioning

confidence: 99%

Computational Modelling and Sustainable Synthesis of a Highly Selective Electrochemical MIP-Based Sensor for Citalopram Detection

et al. 2022

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“…Prior to the introduction of computational techniques into the field, researchers had explored the use of various theoretical treatments [27][28][29], combinatorial polymer synthesis approaches [30,31] and various spectroscopy-based studies [32][33][34][35]. It was, however, with the introduction of computational chemistry into the molecular imprinting field, particularly when used together with experimental studies, that significant interest in rational MIP design and understanding of molecular level details of MIP systems began to evolve, as can be followed through a series of reviews of the area over the period [36][37][38][39][40][41][42][43][44][45][46][47][48][49]. The increased use of computational chemistry for better understanding the various aspects of the molecular imprinting process and for the design of novel MIPs has been driven by the establishment of more powerful computers, better theoretical descriptors, and purpose-oriented software.…”

Section: Introductionmentioning

confidence: 99%

“…The increased use of computational chemistry for better understanding the various aspects of the molecular imprinting process and for the design of novel MIPs has been driven by the establishment of more powerful computers, better theoretical descriptors, and purpose-oriented software. Collectively, these developments have, and continue to, pave the way for more precise and efficient modeling of molecular level structure and interactions in molecular imprinting systems, as reflected in the growing numbers of publications deploying computational chemistry [48]. Three broad classes of computational methods have been applied to the study and development of aspects of the molecular imprinting process and for understanding specific MIP systems: quantum mechanicsbased studies, statistical studies (most notably multivariate analysis) and molecular mechanics-based molecular dynamics studies [48].…”

Section: Introductionmentioning

confidence: 99%

“…Collectively, these developments have, and continue to, pave the way for more precise and efficient modeling of molecular level structure and interactions in molecular imprinting systems, as reflected in the growing numbers of publications deploying computational chemistry [48]. Three broad classes of computational methods have been applied to the study and development of aspects of the molecular imprinting process and for understanding specific MIP systems: quantum mechanicsbased studies, statistical studies (most notably multivariate analysis) and molecular mechanics-based molecular dynamics studies [48]. With respect to MIP design and a broader understanding of the molecular-level mechanisms underlying the various stages of the molecular imprinting process, it is molecular dynamics-based studies that can be argued to have had, to this point in time, the greatest impact on molecular imprinting, and is a trend that continues, Figure 2.…”

Section: Introductionmentioning

confidence: 99%

“…With respect to MIP design and a broader understanding of the molecular-level mechanisms underlying the various stages of the molecular imprinting process, it is molecular dynamics-based studies that can be argued to have had, to this point in time, the greatest impact on molecular imprinting, and is a trend that continues, Figure 2. This development has arisen due to the capability to model complete systems with multiple examples of components in experimentally relevant stoichiometries, together with a documented capacity for validation or comparison with experimental studies and has resulted in a variety of studies for prognostic or diagnostic purposes [48]. Here we present a review of the establishment, development, current status and projected future (status quo, quo vadis?)…”

Section: Introductionmentioning

confidence: 99%

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Molecular Dynamics in the Study and Development of Molecularly Imprinted Materials – Status Quo, Quo Vadis?

Nicholls¹,

Golker²,

Wiklander³

2022

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The past two decades have witnessed the introduction of and then a steady increase in the use of computational techniques in the study and development of molecularly imprinted polymers (MIPs). Molecular dynamics (MD) based studies have had a significant role in this development as they can provide insights concerning the mechanisms governing the molecular level events underlying MIP synthesis and MIP-ligand interactions and can be used for the identification of preferred monomer compositions and for the prediction of MIP properties. We here review the role that MD has played in the development of molecular imprinting and examine the different types of MD strategies that have been used, including their advantages and challenges. Recent trends in the application of MD to the study of MIPs are presented, along with a perspective on the future importance of MD-based studies for the development of molecular imprinting science and technology.

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Design of molecularly imprinted polymers (MIP) using computational methods: A review of strategies and approaches

Mohsenzadeh,

Ratautaite,

Brazys

et al. 2024

WIREs Comput Mol Sci

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This paper focuses on the computationally assisted design of molecularly imprinted polymers (MIP), emphasizing the selected strategies and chosen methods of approach. In summary, this paper provides an overview of the MIP fabrication procedure, focusing on key factors and challenges, where the fabrication of MIP includes a step‐by‐step process with extensive experimental procedures. This brings challenges in optimizing experimental conditions, such as the selection of monomer, cross‐linker, and their relevant molar ratios to the template and solvent. Next, the principles of computational methods are elucidated to explore their potential applicability in solving the challenges. The computational approach can tackle the problems and optimize the MIP's design. Finally, the atomistic, quantum mechanical (QM), and combined methods in the recent research studies are overviewed with stress on strategies, analyses, and results. It is demonstrated that optimization of pre‐polymerization mixture by employing simulations significantly reduces the trial‐and‐error experiments. Besides, higher selectivity and sensitivity of MIP are observed. The polymerization and resulting binding sites by computational methods are considered. Several models of binding sites are formed and analyzed to assess the affinities representing the sensitivity and selectivity of modeled cavities. Combined QM/atomistic methods showed more flexibility and versatility for realistic modeling with higher accuracy. This methodological advancement aligns with the principles of green chemistry, offering cost‐effective and time‐efficient solutions in MIP design.This article is categorized under: Structure and Mechanism > Molecular Structures Structure and Mechanism > Computational Materials Science Molecular and Statistical Mechanics > Molecular Interactions

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The Use of Computational Methods for the Development of Molecularly Imprinted Polymers

Cited by 47 publications

References 661 publications

Computational Modelling and Sustainable Synthesis of a Highly Selective Electrochemical MIP-Based Sensor for Citalopram Detection

Computational Modelling and Sustainable Synthesis of a Highly Selective Electrochemical MIP-Based Sensor for Citalopram Detection

Molecular Dynamics in the Study and Development of Molecularly Imprinted Materials – Status Quo, Quo Vadis?

Design of molecularly imprinted polymers (MIP) using computational methods: A review of strategies and approaches

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