6533b833fe1ef96bd129c37d
RESEARCH PRODUCT
Computational modeling of molecularly imprinted polymers as a green approach to the development of novel analytical sorbents
Mariusz MarćMariusz MarćPiotr WieczorekJacek NamieśnikTeobald Kupkasubject
computational modelingSorbentbusiness.industryComputer science010401 analytical chemistryMolecularly imprinted polymergreen analytical sorbents02 engineering and technologybasic laboratory studies021001 nanoscience & nanotechnology01 natural sciences0104 chemical sciencesAnalytical Chemistrygreen analytical chemistryPolymerizationComputer softwareOrganic chemistrymolecularly imprinted polymers0210 nano-technologyProcess engineeringbusinessSpectroscopydescription
Abstract The development of novel molecularly imprinted polymers (MIP) sorbents for specific chemical compounds require a lot of tedious and time-consuming laboratory work. Significant quantities of solvents and reagents are consumed in the course of the verification of appropriate configurations of polymerization reagents. Implementation of molecular modeling in the MIP sorbent development process appears to provide a solution to this problem. Appropriate simulations and computations facilitate the determination of the nature of interaction between the reagents and thus the selection of the best configuration of chemicals for the preparation of the sorbent. The article presents literature information on major computer software used for molecular modeling, its application in the development of MIP sorbents, as well as the advantages resulting from the implementation of computer-assisted techniques. The appropriate choice of polymerization reagents and conditions allows for a significant reduction of the adverse environmental impact of the entire laboratory process.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2018-01-01 | Trac-Trends in Analytical Chemistry |