Title:Density Field Theory Approach to Design Multi-Template Imprinted Polymers for Carcinogenic PAHs Sensing
Volume: 16
Issue: 9
Author(s): Muntazir S. Khan and Reddithota J. Krupadam
Affiliation:
Keywords:
Computational chemistry, density functional theory, molecular imprinting, molecular mechanics, molecular
simulation.
Abstract: Molecular imprinting is an interesting technique for preparation of molecular recognition materials with
discriminating similar molecules from complex systems. In particular, imprinting more than one molecule has immense
application in remediation of industrial waste. Major difficulty in molecular imprinting is the selection of suitable polymer
precursors. In this article, authors have proposed a new computational approach for combinatorial screening of polymer
precursor library to select appropriate polymer precursors to prepare imprinted polymer capable of selectively binding
carcinogenic polycyclic aromatic hydrocarbons (PAHs). Molecular Dynamics (MD) and Quantum Mechanics (QM)
models were used to compute interaction energy scores between polymer precursors and PAHs in a simulated solvent box.
A self-designed virtual library of functional monomers has been prepared, and then used for MD simulations to screen the
best functional monomers. Initially, molecules used in the study were geometrically optimized and then interaction
energies were computed using density functional theory (DFT) in Becke 3-Parameter Exchange Correlation Function
(B3LYP) level with 6-31G*basis set on Gaussian 4.1 Ver. software. Complimentary to theoretical predictions, selected
polymers were prepared in laboratory and compared theoretically computed binding score with the binding capacity of the
polymer on spectrofluorimetry. The computer simulations used in this research paper are rapid and reliable for the
combinatorial screening of polymer precursors in experimental-free way to design of multi-template imprinted polymers.
