Screening of ligands for MIPs by molecular dynamics simulations

Kirsi Tappura; Martin Albers; Inger Vikholm

Screening of ligands for MIPs by molecular dynamics simulations

Kirsi Tappura, Martin Albers, Inger Vikholm

Research output: Chapter in Book/Report/Conference proceeding › Conference abstract in proceedings › Scientific

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 language	English
Title of host publication	2nd World Congress on Synthetic Receptors. Programme and Abstracts. Salzburg, 7 - 9 Sept. 2005
Place of Publication	Oxford, UK
Publisher	Elsevier
Publication status	Published - 2005
MoE publication type	Not Eligible

Keywords

molecular imprinting
molecular dynamics
morphine
synthetic receptor

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title = "Screening of ligands for MIPs by molecular dynamics simulations",

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.",

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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 -

Screening of ligands for MIPs by molecular dynamics simulations

Abstract

Keywords

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