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

  • Ian A. Nicholls
  • Swapnil Chavan
  • Kerstin Golker
  • Björn C. G. Karlsson
  • Gustaf D. Olsson
  • Annika M. Rosengren
  • Subramanian Suriyanarayanan
  • Jesper G. Wiklander
Part of the Advances in Biochemical Engineering/Biotechnology book series (ABE, volume 150)


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.

Graphical Abstract


Chemometrics Molecular dynamics Molecular imprinting Multivariate statistical analyses Quantum mechanics Rational design 


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Copyright information

© Springer International Publishing Switzerland 2015

Authors and Affiliations

  • Ian A. Nicholls
    • 1
    • 2
  • Swapnil Chavan
    • 1
  • Kerstin Golker
    • 1
  • Björn C. G. Karlsson
    • 1
  • Gustaf D. Olsson
    • 1
  • Annika M. Rosengren
    • 1
  • Subramanian Suriyanarayanan
    • 1
  • Jesper G. Wiklander
    • 1
  1. 1.Bioorganic and Biophysical Chemistry Laboratory, Linnaeus University Centre for Biomaterials Chemistry, Department of Chemistry and BiomedicineLinnaeus UniversityKalmarSweden
  2. 2.Department of Chemistry—BMCUppsala UniversityUppsalaSweden

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