MIPs logo MIPdatabase      MIP2020 Conference logo Use this space
Custom Search
Reference type: Journal
Authors: Pavel D, Lagowski J, Lepage CJ
Article Title: Computationally designed monomers for molecular imprinting of chemical warfare agents - Part V.
Publication date: 2006
Journal: Polymer
Volume: 47
Issue: (25)
Page numbers: 8389-8399.
DOI: 10.1016/j.polymer.2006.09.067
Alternative URL: http://pubs.drdc.gc.ca/PDFS/unc70/p528486.pdf

Abstract: The main objective of this research is to develop and apply state-of-the-art computational tools to achieve an understanding of intermolecular interactions in molecular imprinting of chemical warfare (CW) agents into complex monomeric systems. Molecular dynamic (MD) simulations were carried out for different monomeric molecular systems in order to predict the interaction energies, the closest approach distances and the active site groups between the simulated molecular systems and different CW agents. The minimized structures of CW agents have been obtained with the use of molecular mechanics approach. NVT MD simulations at room temperature were carried out to obtain equilibrated conformations in all cases. The simulated molecular systems consisted of a ligand (CW agents) and commonly used functional monomers.During this study, it was found that electrostatic interactions play the most significant role in the formation of molecular imprinting materials. The simulated systems indicate that the functional groups of monomers interacting with ligands tend to be either -COOH or CH2CH-
Template and target information: chemical warfare (CW) agents
Author keywords: molecular imprinting technology, Molecular simulation, Warfare agents

  Periodic table Trainer shirt  Peptide peptide mug  We need to talk about Kelvin shirt

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