Screening of ligands for MIPs by molecular dynamics simulations

Kirsi Tappura, Martin Albers, Inger Vikholm

    Research output: Chapter in Book/Report/Conference proceedingConference abstract in proceedingsScientific


    While developing (self-assembled) MIPs, the selection of proper ligand molecules (or building blocks) is one of the most crucial issues. Molecular dynamics simulation studies can be used to screen the potential ligands for the template molecule in their natural environments, i.e. in different solvents. Here the interactions of morphine with a set of potential ligands were studied by molecular dynamics simulations in three different solvents.
    Original languageEnglish
    Title of host publication2nd World Congress on Synthetic Receptors. Programme and Abstracts. Salzburg, 7 - 9 Sept. 2005
    Place of PublicationOxford, UK
    Publication statusPublished - 2005
    MoE publication typeNot Eligible


    • molecular imprinting
    • molecular dynamics
    • morphine
    • synthetic receptor


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