The main goal of this project is to develop a modern Graphical User Interface (GUI) for Protein Modelling Programs and, in particular, for our own modelling system called SALUS. The SALUS program is hybrid system used for the simultaneous determination of the tertiary structure and dynamics of proteins of interest for rational drug design. It will be used for solving protein structures where traditional methods, such as XRay Crystallography and NMR Spectroscopy, fail to produce reliable models. The idea is to generate an ensemble of protein structures that reproduces the experimental data by mixing of two distinctive procedures: The Protein Comparative Modelling and NMR Restrained Molecular Dynamics.The GUI will employ modern C++ code in conjunction with the multi-platform graphical library QT and the scientific visualization library VTK to create a complete system for automating all the steps of the protein structure determination process as handled by SALUS. It will not only allow users to easily setup a modelling job using, any combination of experimental data used by SALUS, as it will also allow the user to visualize, validate and analyse the results.
News published in Agência FAPESP Newsletter about the scholarship: