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