Investigation of the molecular mechanisms of the deadly adhesion of Staph bacteria

Rafael Bernardi, University of Illinois at Urbana-Champaign

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What makes pathogenic bacteria so persistent? We are in a war with antibiotic-resistant bacteria, and we are losing. Antibiotics that saved millions of lives in the last century are increasingly powerless against a growing number of superbugs that have evolved to survive our pharmacological offensive. Our work recently published in Science offers some hope by exposing that tackling a less known route for eliminating these bacteria could be a solution. In our work, we revealed with atomistic detail the first step of these bacterial infections.

Here we intend to further investigate this step, namely the bacteria adhesion mechanism. Merging concepts of biology, chemistry, and physics, our work focus on exploring how physical forces induce changes in mechanical properties of bacterial proteins. Combining molecular dynamics simulations performed on Blue Waters at both classical and quantum level will allow us to study how calcium ions make the bacterial adhesion proteins ultrastable. Investigating how mutant peptides could block the active site of these proteins can also give us a hint on how to develop new adhesion inhibitors.

Our work will combine state-of-the-art simulations and experiments and use machine learning techniques to filter the important features from the simulations performed using Blue Waters.