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

    Abstract

    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
    PublisherElsevier
    Publication statusPublished - 2005
    MoE publication typeNot Eligible

    Fingerprint

    Molecular dynamics
    Screening
    Ligands
    Computer simulation
    Molecules
    Morphine

    Keywords

    • molecular imprinting
    • molecular dynamics
    • morphine
    • synthetic receptor

    Cite this

    Tappura, K., Albers, M., & Vikholm, I. (2005). Screening of ligands for MIPs by molecular dynamics simulations. In 2nd World Congress on Synthetic Receptors. Programme and Abstracts. Salzburg, 7 - 9 Sept. 2005 [03] Oxford, UK: Elsevier.
    Tappura, Kirsi ; Albers, Martin ; Vikholm, Inger. / Screening of ligands for MIPs by molecular dynamics simulations. 2nd World Congress on Synthetic Receptors. Programme and Abstracts. Salzburg, 7 - 9 Sept. 2005. Oxford, UK : Elsevier, 2005.
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    Tappura, K, Albers, M & Vikholm, I 2005, Screening of ligands for MIPs by molecular dynamics simulations. in 2nd World Congress on Synthetic Receptors. Programme and Abstracts. Salzburg, 7 - 9 Sept. 2005., 03, Elsevier, Oxford, UK.

    Screening of ligands for MIPs by molecular dynamics simulations. / Tappura, Kirsi; Albers, Martin; Vikholm, Inger.

    2nd World Congress on Synthetic Receptors. Programme and Abstracts. Salzburg, 7 - 9 Sept. 2005. Oxford, UK : Elsevier, 2005. 03.

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

    TY - CHAP

    T1 - Screening of ligands for MIPs by molecular dynamics simulations

    AU - Tappura, Kirsi

    AU - Albers, Martin

    AU - Vikholm, Inger

    PY - 2005

    Y1 - 2005

    N2 - 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.

    AB - 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.

    KW - molecular imprinting

    KW - molecular dynamics

    KW - morphine

    KW - synthetic receptor

    M3 - Conference abstract in proceedings

    BT - 2nd World Congress on Synthetic Receptors. Programme and Abstracts. Salzburg, 7 - 9 Sept. 2005

    PB - Elsevier

    CY - Oxford, UK

    ER -

    Tappura K, Albers M, Vikholm I. Screening of ligands for MIPs by molecular dynamics simulations. In 2nd World Congress on Synthetic Receptors. Programme and Abstracts. Salzburg, 7 - 9 Sept. 2005. Oxford, UK: Elsevier. 2005. 03