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

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Autor(es):
Zink, S. [1] ; Moura, F. A. [2] ; Alves da Silva Autreto, P. [3] ; Galvao, D. S. [2] ; Mizaikoff, B. [1]
Número total de Autores: 5
Afiliação do(s) autor(es):
[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
Número total de Afiliações: 3
Tipo de documento: Artigo Científico
Fonte: Physical Chemistry Chemical Physics; v. 20, n. 19, p. 13145-13152, MAY 21 2018.
Citações Web of Science: 4
Resumo

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)

Processo FAPESP: 13/08293-7 - CECC - Centro de Engenharia e Ciências Computacionais
Beneficiário:Munir Salomao Skaf
Modalidade de apoio: Auxílio à Pesquisa - Centros de Pesquisa, Inovação e Difusão - CEPIDs