Traitement des interactions électrostatiques dans les systèmes moléculaires - Etude par simulation numérique de protéines fluorescentes

Abstract : Reaction processes in biological systems are henceforth modeled by more and more advanced quantum mechanics (QM) methods coupled with force fields of molecular mechanics (MM). This improvement involves problems in the usual treatment of the QM/MM electrostatic interactions. In the first part of the thesis, we have developed a more consistent approach for the calculation of these interactions. In a second part, we have applied some computational methods to fluorescent proteins. A molecular dynamics study has revealed weak van der Waals interactions which control the improved fluorescence for Cerulean, a variant of ECFP (Enhanced Cyan Fluorescent Protein). We have also investigated the photoconversion mechanism of the fluorescent protein EosFP using predictive QM/MM potentials for excited states. Finally, thermodynamic stability of different structures in IrisFP has been estimated. These molecular modeling studies improve our knowledge about fluorescent proteins in order to develop more advanced highlighters for cell imaging.
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https://tel.archives-ouvertes.fr/tel-00446463
Contributor : Mickaël Lelimousin <>
Submitted on : Tuesday, January 12, 2010 - 4:49:02 PM
Last modification on : Friday, April 5, 2019 - 1:01:38 AM
Long-term archiving on: Wednesday, November 30, 2016 - 10:31:00 AM

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Mickaël Lelimousin. Traitement des interactions électrostatiques dans les systèmes moléculaires - Etude par simulation numérique de protéines fluorescentes. Biophysique [physics.bio-ph]. Université Joseph-Fourier - Grenoble I, 2009. Français. ⟨tel-00446463⟩

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