Projects

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Work carried out in the laboratory that does not fall under the other areas listed here.

3 projects

Study of intermolecular electron density in interactions between biomolecules

Study of intermolecular electron density in interactions between biomolecules

José de Anchieta de Oliveira FilhoPhD.

Intermolecular interactions are fundamental to biomolecular recognition and binding energy. In this project, intermolecular electron density (IED) is investigated as a descriptor of these interactions through the combination of quantum mechanics calculations, hybrid QM/MM methods, and X-ray data. The analysis of different sets of biomolecular complexes shows correlations between IED and experimental binding energies. Additionally, 2D and 3D maps are generated to visualize electron sharing between molecules.

Computational development of anti-oropouche virus nanobodies

Vitória Gomes dos Santos

Oropouche Fever, caused by the Oropouche virus (OROV), an arbovirus of the Orthobunyavirus genus, has emerged as a pathogen with epidemic potential, as evidenced by the major outbreaks reported in Brazil between 2023 and 2025. Confirmation of OROV infection requires molecular (RT-qPCR) or specialized serological testing and remains limited by the lack of rapid diagnostic tests. In this context, nanobodies (VHHs) have emerged as a promising alternative to conventional monoclonal antibodies (mAbs), which are costly and complex to produce on a large scale. Nanobodies, characterized by their small size (approximately 15 kDa), high stability, and ease of engineering, hold great potential for the development of novel research and diagnostic tools. The main objective of this research is to computationally develop OROV-specific nanobodies to serve as tools for research and diagnostic applications.

Machine learning-based QSAR tool for endocrine disruptors

Yuri Vieira BarbosaBSc.

Development and evaluation of machine learning-based Quantitative Structure-Activity Relationship (QSAR) models using experimental data associated with classical and non-classical metabolic and reproductive targets relevant to endocrine disruptor research.

Team: Pedro Henrique Monteiro Torres e Bruno Didier Olivier Capron

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