MIPs logo MIPdatabase      Use this space
Custom Search
Reference type: Journal
Authors: Concu R, Cordeiro MNDS
Article Title: Molecular Dynamics Simulation Study of the Selectivity of a Silica Polymer for Ibuprofen.
Publication date: 2016
Journal: International Journal of Molecular Sciences
Volume: 17
Issue: (7)
Page numbers: ArticleNo1083.
DOI: 10.3390/ijms17071083
Alternative URL: http://www.mdpi.com/1422-0067/17/7/1083/htm

Abstract: In the past few years, the sol-gel polycondensation technique has been increasingly employed with great success as an alternative approach to the preparation of molecularly imprinted materials (MIMs). The main aim of this study was to study, through a series of molecular dynamics (MD) simulations, the selectivity of an imprinted silica xerogel towards a new template - the (±)-2-(P-Isobutylphenyl) propionic acid (Ibuprofen, IBU). We have previously demonstrated the affinity of this silica xerogel toward a similar molecule. In the present study, we simulated the imprinting process occurring in a sol-gel mixture using the Optimized Potentials for Liquid Simulations-All Atom (OPLS-AA) force field, in order to evaluate the selectivity of this xerogel for a template molecule. In addition, for the first time, we have developed and verified a new parameterisation for the Ibuprofen® based on the OPLS-AA framework. To evaluate the selectivity of the polymer, we have employed both the radial distribution functions, interaction energies and cluster analyses.
Template and target information: (±)-2-(P-Isobutylphenyl) propionic acid, Ibuprofen, IBU
Author keywords: Molecular dynamics, ibuprofen, molecular imprinting, Xerogels, sol-gel, GROMACS, OPLS-AA


  mipdatabase.com logo imprinters do it in bulk shirt  Science Teacher peptide mug  Perpetual student 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:
US listings   UK listings

Searching for Molecular Imprinting books on Amazon.com:
Molecular Imprinting
Imprinted Polymers
Polymer Chemistry
Organic Chemistry
Biosensors

Find what you need at Amazon.com

Lab supplies from Amazon