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(Reference retrieved automatically from Web of Science through information on FAPESP grant and its corresponding number as mentioned in the publication by the authors.)

Virtually imprinted polymers (VIPs): understanding molecularly templated materials via molecular dynamics simulations

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Zink, S. [1] ; Moura, F. A. [2] ; Alves da Silva Autreto, P. [3] ; Galvao, D. S. [2] ; Mizaikoff, B. [1]
Total Authors: 5
[1] Ulm Univ, Inst Analyt & Bioanalyt Chem, Albert Einstein Allee 11, D-89081 Ulm - Germany
[2] State Univ Campinas UNICAMP, Gleb Wataghin Phys Inst, CP 6165, BR-13083970 Campinas, SP - Brazil
[3] Fed Univ ABC UFABC, Ctr Nat Human Sci, Santo Andre, SP - Brazil
Total Affiliations: 3
Document type: Journal article
Source: Physical Chemistry Chemical Physics; v. 20, n. 19, p. 13145-13152, MAY 21 2018.
Web of Science Citations: 4

Molecularly imprinted polymers are advanced recognition materials selectively rebinding a target molecule present during the synthesis of the polymer matrix. It is commonly understood that the templating process is based on embedding the complex formed between a template and functional monomers into a co-polymer matrix. This happens by a polymerization of the complex with a crosslinker while maintaining their spatial arrangement forming a molecular imprint. Template removal then leads to synthetic recognition sites ready to selectively rebind their targets, which are complementary in functionality, size and shape to the target. In this study, an innovative theoretical concept using fully atomistic molecular dynamics simulations for modeling molecular templating processes is introduced yielding virtually imprinted polymers (VIPs). VIPs created for the template 17-b-estradiol and applied in modeled chromatography experiments demonstrated selectivity for their template. This evidenced the creation of virtual imprints as a result of a templated synthesis protocol, which represents a theoretical confirmation of the governing imprinting theory. (AU)

FAPESP's process: 13/08293-7 - CCES - Center for Computational Engineering and Sciences
Grantee:Munir Salomao Skaf
Support type: Research Grants - Research, Innovation and Dissemination Centers - RIDC