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“Study and Development of a C++/QT/VTK based GUI for protein modelling programs

Grant number: 12/23001-0
Support type:Scholarships in Brazil - Scientific Initiation
Effective date (Start): February 01, 2013
Effective date (End): January 31, 2014
Field of knowledge:Physical Sciences and Mathematics - Computer Science - Computing Methodologies and Techniques
Principal Investigator:Rinaldo Wander Montalvão
Grantee:Emanuel Iglesias
Home Institution: Instituto de Física de São Carlos (IFSC). Universidade de São Paulo (USP). São Carlos , SP, Brazil
Associated research grant:11/11343-0 - Using sparse nuclear magnetic resonance data and comparative modelling for the determination of structure and dynamics of proteins with application in rational drug design, AP.JP

Abstract

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.