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

• Grant number: 12/23001-0
• Support Opportunities: Scholarships in Brazil - Scientific Initiation
• Start date: February 01, 2013
• End date: January 31, 2014
• Field of knowledge: Physical Sciences and Mathematics - Computer Science - Computing Methodologies and Techniques
• Principal Investigator: Rinaldo Wander Montalvão
• Grantee: Emanuel Iglesias
• Host 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 modeling system called SALUS. The SALUS program is a 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 set up a modeling job using, any combination of experimental data used by SALUS, but it will also allow the user to visualize, validate and analyze the results.(AU)