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Computational Simulations of the interface between polymer brushes and bacterial outer membranes

Grant number: 23/02556-8
Support Opportunities:Scholarships in Brazil - Post-Doctoral
Effective date (Start): November 01, 2023
Effective date (End): October 31, 2025
Field of knowledge:Biological Sciences - Biophysics - Molecular Biophysics
Principal Investigator:Thereza Amélia Soares da Silva
Grantee:Eduardo Ribeiro Almeida
Host Institution: Faculdade de Filosofia, Ciências e Letras de Ribeirão Preto (FFCLRP). Universidade de São Paulo (USP). Ribeirão Preto , SP, Brazil


Bacteria resistance has been one of the main issues when it comes to the antibiotics-basedmedication in the treatment of infections related to the implantation of medical devices. Inthis context, the use of polymer brushes as functional coating on these instruments is apotential strategy to circumvent these infections due to the antifouling properties of thesesystems, thereby repelling the bacterial adhesion even in complex media such as blood,urine or saliva. These macromolecular species consist of dense arrays of polymer chainsgrafted at only one end to an interface. Since bacterial adhesion to polymer brushes can beexpected to mainly occur via non-specific, physico-chemical interactions, the developmentof realistic molecular models can provide insights on this interfacial process, which are notcaptured in experiments. In this sense, this project aims to describe the dynamical behaviorand how physical-chemical properties of four polymer brushes (PMETAC, PDMAEMA,PMEDSAH, and polysulfonate) modulate bacterial adhesion using a membrane prototype ofGram-negative bacteria. This in silico description will be carried out via multiscale moleculardynamics simulations at the all-atom and coarse-grained resolutions, which will provide anaccurate sampling of the proposed systems within physically meaningful timescales. Thisproject expects to identify specific structural properties that could be tailored to deviseeffective polymers brushes against Gram-negative bacteria but harmless to mammaliancells.

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