Marilia results at Computational Chemistry Day 2022

Marilia results were presented at Computational Chemistry Day 2022, a yearly meeting of all students and researchers  interested in the fields of computational chemistry and molecular modeling. It was hosted by Rudjer Boskovic Institute in Zagreb on Saturday, September 24.

In an informal and stimulating environment, our referent Branimir Bertoša – as invited lecturer – gave a lecture titled Computational Study as Guideline for Experimental Research, whereas Sanja Škulj presented the scientific poster HRP Protein – ABTS Substrate Orientation and Stability in Active.

Find below the short abstracts of Marilia’s scientific presentations:

Computational Study as Guideline for Experimental Research | Branimir Bertoša

The main goal of the presented research is to contribute to the development of a novel pathogen detection assay for monitoring water safety that relies on horseradish peroxidase (HRP), an enzyme that was shown to have great potential in the development of novel protein-fragment complementation assays.
In order to achieve this goal, combined research consisting of experimental and computational methods is being conducted.

HRP Protein – ABTS Substrate Orientation and Stability in Active | Sanja Škulj, Branimir Bertoša

In catalytic cycle of horseradish peroxidase (HRP) protein active site, hydrogen peroxide is decomposed to water and oxygen with high efficiency. Investigation of catalytic reaction of HRP protein was performed using molecular dynamics (MD) simulations.The results of such studies are valuable to identify the optimal positions of the active site residues during the reaction. These findings could then be used to design the active site of the novel catalytic structure.

The results presented on both, lecture and poster, were interesting for all the participants since computational results of MARILIA, as an interdisciplinary project, have real application in investigation of detectors for pathogens in water treatment.

The full Book of Abstracts can be downloaded here.