PhD position, Paris-Sud University, France

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April 6, 2009

Chromophore isomerization in fluorescent proteins of the Green Fluorescent Protein family : modelisation by molecular dynamics and Brownian dynamics simulations.

Description : PhD position Subject : In the Laboratoire de Chimie Physique, at Paris-Sud University, we develop experimental and theoretical approaches to clarify the kinetic models describing the photophysical properties of fluorescent proteins such as the Cyan Fluorescent Protein and the photoactivable Dronpa. Fluorescent proteins are widely used as in vivo fluorescent markers. But a better understanding of their properties could help to design new variants well adapted to new imaging techniques. The research subject proposed concerns the theoretical study of the chromophore isomerization inside the protein which appears as a key factor in fluorescence decays, photoconversion and pH effects. This work will require developments of methods and programs adapted to the modelization of rare events in large systems. Firstly, the equilibrium free energy difference between the different chromophore isomers will be determined by thermodynamic perturbation methods. To obtain the isomerization barriers in the ground and first excited states, an appropriate matricial force field of EVB type, taking into account charges variations accompanying the chromophore torsions will be developed. Finally, biased molecular dynamics and Brownian dynamics will be combined to calculate the constant rate of isomerization. This data will help to quantify the role of isomerization processes in fluorescence decays, obtained by experimentalists in the lab.

Homepage : http://www.lcp.u-psud.fr
Category : PhD position
Contact address : Laboratoire de Chimie Physique University Paris Sud F-91405 Orsay cedex FRANCE
Keywords : theoretical chemistry, biophysics, molecular simulations, fluorescence, proteins
Name : DEMACHY Isabelle
Email : isabelle.demachy@lcp.u-psud.fr

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