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Molecular dynamics simulations of nuclear thyroid hormone receptor mutants

Grant number: 07/02017-7
Support Opportunities:Scholarships in Brazil - Master
Effective date (Start): December 01, 2007
Effective date (End): July 31, 2009
Field of knowledge:Physical Sciences and Mathematics - Chemistry - Physical-Chemistry
Principal Investigator:Munir Salomao Skaf
Grantee:Paulo Cesar Telles de Souza
Host Institution: Instituto de Química (IQ). Universidade Estadual de Campinas (UNICAMP). Campinas , SP, Brazil


We propose a molecular dynamics simulations study of the thyroid hormone nuclear receptor (TR) and several (25) mutants of the TR-beta isoform in order to investigate the structural and dyamical changes of the mutants with respect to the TR-beta wild type. The mutations we intend to investigate are largely involved in the thyroid hormone resistance syndrome, in an attempt to contribute to the understanding of the molecular basis of this disease. Other mutants we intend to study are associated to the dimerization surface and the region of interaction with coregulator proteins. The main goals of this proposal include:- Analyses of ligand mobility e protein mobility as a whole, the mutated regions more specifically, as well as other regions known to be important to the protein function.- Analyses of ligand-protein interactions and differences induced by the mutations, and ligand-solvent interactions.- Interpretation and correlation of the results obtained from the simulations with biological functional assays of the mutants available in the literature.

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Academic Publications
(References retrieved automatically from State of São Paulo Research Institutions)
SOUZA, Paulo Cesar Telles de. Molecular dynamics simulations of mutants of thyroid hormone receptors. 2009. Master's Dissertation - Universidade Estadual de Campinas (UNICAMP). Instituto de Química Campinas, SP.

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