Modeling the coverage of an AFM tip by enzymes and its application in nanobiosensors

Autor(es)

Amarante, Adriano M. ^[1] ; Oliveira, Guedmiller S. ^[1] ; Bueno, Carolina C. ^[1] ; Cunha, Richard A. ^[2] ; Ierich, Jessica C. M. ^[1] ; Freitas, Luiz C. G. ^[3] ; Franca, Eduardo F. ^[2] ; Oliveira, Jr., Osvaldo N. ^[4] ; Leite, Fabio L. ^[1]

Afiliação do(s) autor(es)

^[1] Univ Fed Sao Carlos, Dept Phys Chem & Math, Nanoneurobiophys Res Grp, BR-18052780 Sorocaba, SP - Brazil

^[2] Univ Fed Uberlandia, Inst Chem, BR-38400902 Uberlandia, MG - Brazil

^[3] Univ Fed Sao Carlos, Dept Chem, BR-13565905 Sao Carlos, SP - Brazil

^[4] Univ Sao Paulo, Sao Carlos Inst Phys, BR-13566590 Sao Carlos, SP - Brazil

• Tipo de documento: Artigo Científico
• Fonte: JOURNAL OF MOLECULAR GRAPHICS & MODELLING; v. 53, p. 100-104, SEP 2014.
• Citações Web of Science: 13

Resumo

A stochastic simulation of adsorption processes was developed to simulate the coverage of an atomic force microscope (AFM) tip with enzymes represented as rigid polyhedrons. From geometric considerations of the enzyme structure and AFM tip, we could estimate the average number of active sites available to interact with substrate molecules in the bulk. The procedure was exploited to determine the interaction force between acetyl-CoA carboxylase enzyme (ACC enzyme) and its substrate diclofop, for which steered molecular dynamics (SMD) was used. The theoretical force of (1.6 +/- 0.5) nN per enzyme led to a total force in remarkable agreement with the experimentally measured force with AFM, thus demonstrating the usefulness of the procedure proposed here to assist in the interpretation of nanobiosensors experiments. (C) 2014 Elsevier Inc. All rights reserved. (AU)

• Processo FAPESP: 13/09746-5 - Desenvolvimento de nanobiossensores utilizando técnicas computacionais avançadas
• Beneficiário: Guedmiller Souza de Oliveira
• Modalidade de apoio: Bolsas no Brasil - Pós-Doutorado
• Processo FAPESP: 10/04599-6 - Estudo de "Superfícies Inteligentes" para Desenvolvimento de Nanobiossensores
• Beneficiário: Aline Cristine Nanuh da Silva
• Modalidade de apoio: Bolsas no Brasil - Mestrado
• Processo FAPESP: 07/05089-9 - Desenvolvimento de nanobiossensores usando a espectroscopia de força atômica: aplicação na detecção de pesticidas
• Beneficiário: Fabio de Lima Leite
• Modalidade de apoio: Auxílio à Pesquisa - Jovens Pesquisadores
• Processo FAPESP: 08/57859-5 - Controle biorracional de insetos pragas
• Beneficiário: Maria Fátima das Graças Fernandes da Silva
• Modalidade de apoio: Auxílio à Pesquisa - Temático
• Processo FAPESP: 10/00463-2 - Estudo de Materiais Biológicos usando a Microscopia de Força Atômica
• Beneficiário: Gabrielle de Almeida Ribeiro
• Modalidade de apoio: Bolsas no Brasil - Iniciação Científica