Combining genetic algorithms and molecular dynamics to investigate protein-ligand and protein-protein docking

• Grant number: 07/05696-2
• Support Opportunities: Regular Research Grants
• Start date: March 01, 2008
• End date: February 28, 2010
• Field of knowledge: Biological Sciences - Biophysics - Molecular Biophysics
• Agreement: CNRS
• Principal Investigator: Ana Lígia Barbour Scott
• Grantee: Ana Lígia Barbour Scott
• Principal researcher abroad: David Perahia
• Institution abroad: Université Paris-Sud (Paris 11), France
• Host Institution: Centro de Matemática, Computação e Cognição (CMCC). Universidade Federal do ABC (UFABC). Ministério da Educação (Brasil). Santo André , SP, Brazil

Abstract

In this project we will be interested in developing methods that combine specifically Genetic Algorithms (GA) and Molecular Dynamics (MD) in order to apply them to the elucidation of docking problem by taking into account the global conformational changes. The combined use of GA and MD can bee a good method in these fields since these two methods own different properties, GA allowing to design families of structures and making evolve them to lower energy ones in an efficient way, and MD to refine them and gain in precision. The project was written and it will be developed with the collaboration of the Prof. Dr. David Perahia, University Paris-Sud, CNRS, France. The research will be developed from October of 2007 through September 2009 (24 months). (AU)