Rational design and preparation of dibenzothiophene‐targeting molecularly imprinted polymers with molecular dynamics approaches and surface‐initiated activators regenerated by electron‐transfer atom‐transfer radical polymerization

Qiu, Chunxiao; Zhou, Zhiping; Yan, Yongsheng; Xu, Wenqing

doi:10.1002/app.42629

Cited by 8 publications

(6 citation statements)

References 57 publications

(60 reference statements)

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“…Several studies with the aim to explain the molecular basis of recognition have demonstrated the significance of including all the polymer building blocks in the simulation by illuminating the nature of complex formation and underlying mechanisms [53,54,[160][161][162][163][164][165][166][167][168][169]. Some strategies involved the evaluation of the choice of suitable polymer components such as the type of functional monomer, crosslinker, template or porogen [170][171][172][173][174][175][176] and/or the investigation of the relative stoichiometries between the monomers [172,[175][176][177][178][179][180][181][182][183][184][185][186][187][188] suitable for use in imprinting protocols. A recent example by Rebelo et al [183] reported the development of a MIP-based electrochemical sensor, comprised of a carbon paste electrode modified with MIP microparticles and multi-walled carbon nanotubes, for detection of the antibiotic furazolidone in environmental waters.…”

Section: (A) (B)mentioning

confidence: 99%

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

Nicholls¹,

Golker²,

Wiklander³

2022

Preprint

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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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Section: (A) (B)mentioning

confidence: 99%

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

Nicholls¹,

Golker²,

Wiklander³

2022

Preprint

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“…The growing number of MD studies of systems containing all MIP components and with experimental stoichiometries have highlighted the importance of these more comprehensive treatments of pre-polymerization mixtures for delineating underlying mechanisms [ 20 , 28 , 89 , 90 , 201 , 395 , 396 , 397 , 398 , 399 , 400 , 401 , 402 , 403 , 404 , 405 , 406 , 407 , 408 , 409 , 410 , 411 , 412 , 413 ].…”

Section: The Pre-polymerization Stagementioning

confidence: 99%

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

et al. 2021

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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.

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“…RDF methods provide the distances between atoms and allows selection of appropriate chemical components in the polymerization system (monomers, solvents, etc. ), when used as a tool in predicting the likelihood of successful template complexation and polymer synthesis [29][30][31].…”

Section: Incentivesmentioning

confidence: 99%

A Protocol for the Computational Design of High Affi nity Molecularly Imprinted Polymer Synthetic Receptors

Karim¹,

Cowen²,

Guerreiro³

et al. 2017

Glob J Biotechnol Biomater Sci

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Molecularly imprinted polymer (MIP) nanoparticles, commonly referred to as 'plastic antibodies' or synthetic receptors, are polymeric materials with strong affi nity and selectivity for a particular chemical target. MIPs are regularly produced for use in sensors for monitoring food quality and environmental pollutants, and in the design of robust and affordable replacements for biological receptors, enzymes and antibodies in drug testing and assays. More recently the easy production of MIP nanoparticles has also permitted research relating to possible in vivo applications, primarily in drug delivery systems, toxin sequestration and pathogen inhibition. The strength of the interaction between the target and the polymer binding site is dependent on the particular monomers selected in synthesis of the MIP, and the relative concentrations of these in the pre-polymerization mixture. While computational approaches have been used to aid in MIP design previously, the methods adopted are often slow and simplistic, centring on observations of the template structure with a couple of functional monomers presumed to be appropriate. We present here an automated method of rapidly screening numerous functional monomers and effectively determining appropriate monomer ratios, while accounting for spatial discrimination in selection and dynamic parameters in optimization. Example are then given of effect MIP synthesis resulting from the protocol, and the benefi ts of this approach over competing methods are discussed.

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Rational design and preparation of dibenzothiophene‐targeting molecularly imprinted polymers with molecular dynamics approaches and surface‐initiated activators regenerated by electron‐transfer atom‐transfer radical polymerization

Cited by 8 publications

References 57 publications

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

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

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

A Protocol for the Computational Design of High Affi nity Molecularly Imprinted Polymer Synthetic Receptors

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