MIPs logo MIPdatabase      Use this space
Custom Search
Reference type: Journal
Authors: Wei ST, Jakusch M, Mizaikoff B
Article Title: Understand the mechanism of selectivity in molecular imprinted polymers by molecular dynamic simulation.
Publication date: 2006
Journal: Abstracts of Papers of the American Chemical Society
Volume: 231
Issue: (ANYL)
Page numbers: 343.
Alternative URL: http://www.acs.org/portal/resources/ACS/Subportals/analytical/ANYL_Atlanta06.pdf

Abstract: The main objective of this research was to develop and apply state-of-the-art computational tools to achieve fundamental understanding on the governing intermolecular interactions during molecular imprinting of 17β-estradiol into complex polymeric systems. Molecular dynamics (MD) simulations were performed for systems modeling all species including template, functional monomer, and crosslinker in explicit solvent and at a variety of temperatures, thereby representing the experimental pre-polymerization solution. Simulated annealing resulted in 1000 configurations of the complex system at the low energy state. The classification of these configurations indicates the most prevalent complex types and the frequency of occurrence for each complex. Different functional monomers and cross-linkers were evaluated according to their interaction energy and H-bonding percentage. Furthermore, experimental spectroscopic investigations of pre-polymerization solutions were used to confirm the results from the MD simulations. From these data, the binding ratio and binding constant between template and functional monomer were calculated. In addition, chromatographic studies of the synthesized MIPs provided insight on the importance of functionality of the monomer during selective estradiol rebinding processes.
Template and target information: 17β-estradiol

  SMI logo tote bag  Hers Periodic table keyring    mug featuring the template Estradiol

Molecules Special Issue call      Appeal for information


Join the Society for Molecular Imprinting
Logo of the Society for Molecular Imprinting

New items RSS feed
new items RSS feed  View latest updates

Sign-up for e-mail updates:
Choose between receiving an occasional newsletter or more frequent e-mail alerts.
Click here to go to the sign-up page.

Is your name elemental or peptidic? Enter your name and find out by clicking either of the buttons below!
Other products you may like:
view listings for MIP books on eBay:

Mickey Mouse 90th Anniversary banner