Study of the biologic coverage of nanosurfaces by computational modeling: application on the development of immunonanosensors

• Grant number: 14/12466-7
• Support type: Scholarships in Brazil - Doctorate
• Effective date (Start): December 01, 2014
• Effective date (End): August 29, 2017
• Field of knowledge: Physical Sciences and Mathematics - Physics - Atomic and Molecular Physics
• Cooperation agreement: Coordination of Improvement of Higher Education Personnel (CAPES)
• Principal researcher: Fabio de Lima Leite
• Grantee: Adriano Moraes Amarante
• Home Institution: Centro de Ciências e Tecnologias para a Sustentabilidade (CCTS). Universidade Federal de São Carlos (UFSCAR). Sorocaba , SP, Brazil

Abstract

In this project computational techniques will be used to correlate force curves obtained with Atomic Force Microscope (AFM) with the ones obtained with molecular dynamic (MD) simulations. The main goal is to study antigen-antibody interactions related to demyelinating diseases, in this case, Neuromyelits Optica (NMO). This is an autoimmune and inflammatory disease, in which the immune system attacks optical nerves as well as spinal medulla. From the literature, it is known that anti-aquaporin 4 antibodies plays important role in the diagnosis of this pathology. In this context, the project intends to assist the design of immunosensors made with AFM tips in order to determine interaction forces between peptides of the aquaporin 4 (APQ4) and antibodies of the anti-aquaporin 4 (anti-PQ4). Some factors are mandatory to quantify properly the interactions between these systems, such as, the arrangement, distribution of the molecules and the active site availability. Without these factors, the adhesion force can not be measured accordingly. The functionalized nanosurfaces with biomolecules will be characterized depending on its dimensions which will be used to build input files to run MD simulations. The computational coverage of these nanosurfaces will be obtained by stochastic calculations applied to the results of MD calculations, allowing the estimation of the distribution and arrangement of molecules on the AFM tip and substrate in terms of its randomic configurations. Then, the intermolecular interactions will be calculated by using Steered Molecular Dynamics (SMD). Therefore, the computational models and results will be correlated to the AFM experiments. (AU)

Scientific publications

(References retrieved automatically from Web of Science and SciELO through information on FAPESP grants and their corresponding numbers as mentioned in the publications by the authors)

IERICH, JESSICA C. M.; OLIVEIRA, GUEDMILLER S.; VIG, ANA C. A.; AMARANTE, ADRIANO M.; FRANCA, EDUARDO F.; LEITE, FABIO L.; MASCARENHAS, YVONNE P. A Computational Protein Structure Refinement of the Yeast Acetohydroxyacid Synthase. Journal of the Brazilian Chemical Society, v. 26, n. 8, p. 1702-1709, AUG 2015. Web of Science Citations: 2.