Computationally designed monomers and polymers for molecular imprinting of theophylline and its derivatives. Part I

Pavel, Dumitru; Lagowski, Jolanta B.

doi:10.1016/j.polymer.2005.04.099

Cited by 61 publications

(38 citation statements)

References 25 publications

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“…In a few cases, computer simulations have been employed to predict other properties of drug delivery systems (e.g. morphology, stability and interactions) at the molecular and coarse-grain levels (19)(20)(21)(22). For example, Poupaert and Couvreur calculated the interaction energy between the anticancer drug doxorubicin and n-butyl polycyanoacrylate using molecular simulations (15).…”

Section: Introductionmentioning

confidence: 99%

Predicting the Solubility of the Anti-Cancer Agent Docetaxel in Small Molecule Excipients using Computational Methods

et al. 2007

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Section: Introductionmentioning

confidence: 99%

Predicting the Solubility of the Anti-Cancer Agent Docetaxel in Small Molecule Excipients using Computational Methods

et al. 2007

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“…Pavel and Lagowski [97,98] reported on a strategy where they computed potential energy differences for a series of functional monomer-template complexes. The binding energies were calculated after simulating an ensemble of functional monomers in the absence or presence of the template.…”

Section: Molecular Dynamics Simulationsmentioning

confidence: 99%

Theoretical and Computational Strategies for the Study of the Molecular Imprinting Process and Polymer Performance

Nicholls

Chavan

Golker

et al. 2015

Molecularly Imprinted Polymers in Biotechnology

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The development of in silico strategies for the study of the molecular imprinting process and the properties of molecularly imprinted materials has been driven by a growing awareness of the inherent complexity of these systems and even by an increased awareness of the potential of these materials for use in a range of application areas. Here we highlight the development of theoretical and computational strategies that are contributing to an improved understanding of the mechanisms underlying molecularly imprinted material synthesis and performance, and even their rational design.

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“…Molecular simulations are a tool that can be used for the rational design of protein MIPs by providing molecular-level understanding of functional monomers with high affinity for amino acid residues and minimal disruption of the protein structure. There has, however, been very limited work in protein MIPs with molecular simulations to date despite the success of several analogous studies in the small molecular weight MIP regime (Chianella et al 2002;Henthorn and Peppas 2007;Pavel and Lagowski 2005;Piletsky et al 2001). The addition of a large macromolecule in modeling obviously requires more computationally demanding simulations; however, the rapid advancement of high performance computing now makes such rigorous studies feasible.…”

Section: Guidelines For the Future Of Macromolecular Imprintingmentioning

confidence: 99%

Conformational studies of common protein templates in macromolecularly imprinted polymers

Kryscio

Fleming

Peppas

2012

Biomed Microdevices

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Unlike the molecular imprinting of small molecule templates, molecularly imprinted polymers specific to large templates (>1,500 Da), have achieved limited success to date. Conformational stability of these labile macromolecules is one of the main factors that prevent the direct extension of successful procedures from the small molecule regime. We continue our systematic investigation of the effect of common components in macromolecular MIPs on the conformation of protein templates. Circular dichroism was used to show that frequently employed monomers and crosslinkers induce significant changes in the secondary structures of lysozyme and bovine hemoglobin. The extent to which this change occurs, at ligand concentrations far below what are typically used reported work, is cause for concern and provides as rational explanation for the lack of success in this arena. This is because a change in the template structure prior to polymerization would lead to the binding sites formed during polymerization to be specific to this alternate conformation. Subsequent studies with the macromolecule in its native state and the crosslinked network would not be successful. Using this information as a guide, we offer suggestions as to where work in macromolecular imprinted polymers should focus going forward in order for these antibody mimics to reach their vast potential as a new class of biomedical diagnostic devices.

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Computationally designed monomers and polymers for molecular imprinting of theophylline and its derivatives. Part I

Cited by 61 publications

References 25 publications

Predicting the Solubility of the Anti-Cancer Agent Docetaxel in Small Molecule Excipients using Computational Methods

Predicting the Solubility of the Anti-Cancer Agent Docetaxel in Small Molecule Excipients using Computational Methods

Theoretical and Computational Strategies for the Study of the Molecular Imprinting Process and Polymer Performance

Conformational studies of common protein templates in macromolecularly imprinted polymers

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