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Using Molecular Dynamics in the Study of Molecularly Imprinted Polymers

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Molecularly Imprinted Polymers

Part of the book series: Methods in Molecular Biology ((MIMB,volume 2359))

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Abstract

Molecular dynamics (MD) simulations of prepolymerization mixtures can provide detailed insights concerning the molecular-level mechanisms underlying the performance of molecularly imprinted polymers (MIPs) and can be used for the in silico screening of candidate polymer systems. Here, we describe the use of MD simulations of all-atom, all-component MIP prepolymerization mixtures and procedures for the evaluation of the simulation data using the Amber simulation software suite.

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Authors and Affiliations

  1. Bioorganic & Biophysical Chemistry Laboratory, Department of Chemistry & Biomedical Sciences, Centre for Biomaterials Chemistry, Linnaeus University, Kalmar, Sweden

    Gustaf D. Olsson, Jesper G. Wiklander & Ian A. Nicholls

Authors
  1. Gustaf D. Olsson
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  2. Jesper G. Wiklander
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  3. Ian A. Nicholls
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Corresponding author

Correspondence to Ian A. Nicholls .

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Editors and Affiliations

  1. Departamento de Medio Ambiente y Agronomía, INIA-CSIC, Madrid, Spain

    Antonio Martín-Esteban

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Olsson, G.D., Wiklander, J.G., Nicholls, I.A. (2021). Using Molecular Dynamics in the Study of Molecularly Imprinted Polymers. In: Martín-Esteban, A. (eds) Molecularly Imprinted Polymers. Methods in Molecular Biology, vol 2359. Humana, New York, NY. https://doi.org/10.1007/978-1-0716-1629-1_21

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  • DOI: https://doi.org/10.1007/978-1-0716-1629-1_21

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  • Publisher Name: Humana, New York, NY

  • Print ISBN: 978-1-0716-1628-4

  • Online ISBN: 978-1-0716-1629-1

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