Computing Molecular Biophysics – The Modeling and Simulation of Biosystems

   CONTENTS  

Making sense of the flood of biological datas

The Laboratory of Bioinformatics, Modeling and Simulation of Biosystems completed 10 years in 2012. This laboratory is the location of the Group of Computing Molecular Biophysical Research – Modeling and Simulation of Biosystems, chaired by Professor Osmar Norberto de Souza.

The group develops computing algorithms and protocols to solve biomedical, biotechnological, and biological problems. Known as in silico research, it distinguishes itself from the in vitro and in vivo studies performed at traditional laboratories by its use of computers. However, all three approaches complement one another and are part of state-of-the-art contemporary research.

To perform simulations, computing tools are applied to the investigated problems and contexts with no requirements, e.g., experimental biological models; thus they advance faster toward the results. One foci of study seeks to understand the relationship between the sequence, dynamic structure, and function of biological macromolecules, such as proteins. The challenge to overcome in this regard is to develop a structural three-dimensional model from the amino acid sequence of a protein. Researchers worldwide are striving to find a solution, and the group at PUCRS aims to provide innovative support in the search of such a solution.

Another line of research focuses on the computerassisted planning of drugs, which involves computing and cell and molecular biology. Within the scope of a partnership with the Institute of Physics of São Carlos (USP) and the Center for Research in Molecular and Functional Biology of PUCRS, compounds that are able to inhibit an enzyme crucial to Mycobacterium tuberculosis were discovered. This microorganism is the cause of tuberculosis, a disease that is currently considered to be neglected and requires new medications. Some of these compounds exhibit the potential to also fight other diseases, such as malaria.

The group established partnerships with the Institute of Physics, the Institute of Chemistry of USP, and the University of Kentucky (USA).