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Computational Simulations of Antimicrobial Polymeric Surfaces and Biological Membranes


EMSL Project ID
47716

Abstract

Medical devices can give rise to treatment-resistant infections upon colonization by pathogenous bacteria. A detailed understanding of the interactions between biological cells and the device surface is fundamental for the development of novel materials with anti-bacterial properties. Such understand relies on the accurate description of the physicochemical and structural properties of the cell and the substrate surfaces. We are currently studying these interactions both experimentally and through computational simulations in order to obtain a molecular level understanding of the processes that influence the attachment or repulsion between a cell and a surface. However, a detailed molecular representation of biological membranes, in special bacterial outer membranes, requires long (0.5-0.6 ?s) and large (200.000 atoms) computational simulations only possible through the use of supercomputers such as Chinook at the Environmental Molecular Sciences Laboratory (EMSL). The outcome of the present research can offer important insights into the driving forces underling bacterial attachment to polymeric surfaces and the interactions of cationic antimicrobial peptides with the outer membrane of Gram-negative bacteria, enabling the design of surfaces that repel bacteria but do not harm mammalian cells in their proximity as well as the design of cAMPs with higher pathogen-specificity and decrease host-toxicity.

Project Details

Project type
Exploratory Research
Start Date
2013-02-12
End Date
2013-09-30
Status
Closed

Team

Principal Investigator

Thereza Soares Da Silva
Institution
Universidade Federal de Pernambuco

Co-Investigator(s)

Brian Lower
Institution
The Ohio State University

Team Members

Madeleine Ramstedt
Institution
University of Umeå

Agrinaldo Jacinto do Nascimento Junior
Institution
Universidade Federal de Pernambuco

Gabriel Costa Alverni da Hora
Institution
Universidade Federal de Pernambuco

Frederico de Santana Pontes
Institution
Universidade Federal de Pernambuco

Roberto Lins Neto
Institution
Universidade Federal de Pernambuco

Related Publications

Nascimento A, FJ Pontes, RD Lins, and TA Soares. 2013. "Hydration, Ionic Valence and Cross-Linking Propensities of Cations Determine the Stability of Lipopolysaccharide (LPS) Membranes." Chemical Communications 50(2):231-233. doi:10.1039/C3CC46918B
Ravi HK, M Stach, TA Soares, T Darbre, JL Reymond, and M Cascella. 2013. "Electrostatics and Flexibility Drive Membrane Recognition and Early Penetration by Antimicrobial Peptide Dendrimer bH1." Chemical Communications. doi:10.1039/C3CC44912B