Molecular Docking Simulations for Macromolecularly Imprinted Polymers

Critical review and perspective of macromolecularly imprinted polymers.

Molecular recognition is a fundamental and ubiquitous process that is the driving force behind life. Natural recognition elements - including antibodies, enzymes, nucleic acids, and cells - exploit non-covalent interactions to bind to their targets with exceptionally strong affinities. Due to this unparalleled proficiency, scientists have long sought to mimic natural recognition pathways. One p...

Molecular Imprinted Polymers: A Review

Selective Binding of Organophosphate Pesticides Using Molecular Imprinted Polymers

Molecular Imprinted Polymers (MIPs) have been used for recognition and binding of different compounds. We are developing MIPs to selectively bind organophosphate pesticides and toxic chemical warfare nerve agents. MIPs were made to the pesticide Dichlorvos. Control MIPs were made without the template. Dichlorvos-MIPs bound more Dichlorvos in comparison to control-MIPs. The Dichlorvos-MIPs can b...

Molecular Recognition Effects in Atomistic Models of Imprinted Polymers

In this article we present a model for molecularly imprinted polymers, which considers both complexation processes in the pre-polymerization mixture and adsorption in the imprinted structures within a single consistent framework. As a case study we investigate MAA/EGDMA polymers imprinted with pyrazine and pyrimidine. A polymer imprinted with pyrazine shows substantial selectivity towards pyraz...

Molecular dynamics simulations of glassy polymers

We review recent results from computer simulation studies of polymer glasses, from chain dynamics around glass transition temperature Tg to the mechanical behaviour below Tg. These results clearly show that modern computer simulations are able to address and give clear answers to some important issues in the field, in spite of the obvious limitations in terms of length and time scales. In the p...