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

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


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)

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