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.
|Title of host publication||2nd World Congress on Synthetic Receptors. Programme and Abstracts. Salzburg, 7 - 9 Sept. 2005|
|Place of Publication||Oxford, UK|
|Publication status||Published - 2005|
|MoE publication type||Not Eligible|
- molecular imprinting
- molecular dynamics
- synthetic receptor
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  Elsevier.