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Etudes de systèmes organométalliques et biologiques par des méthodes hybrides mécanique quantique/mécanique moléculaire

Abstract : In the recent years the hybrid QM/MM methods, which combine the quantum mechanics (QM) with molecular mechanics (MM), have emerged as a promising route for studying complex biological and chemical systems containing more than a few hundreds atoms. In the present manuscript we showed their advantages and shortcomings in studying various problems, ragging from the modelization of phosphine ligands, enzymatic reactivity of the purple acid phosphatase and the modelization of protein-ligand interaction between the casein kinase 2 protein and its inhibitors.
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https://tel.archives-ouvertes.fr/tel-00440656
Contributor : Marius Retegan <>
Submitted on : Friday, December 11, 2009 - 10:24:58 AM
Last modification on : Friday, November 6, 2020 - 4:04:52 AM
Long-term archiving on: : Thursday, October 18, 2012 - 10:40:50 AM

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  • HAL Id : tel-00440656, version 1

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Marius Retegan. Etudes de systèmes organométalliques et biologiques par des méthodes hybrides mécanique quantique/mécanique moléculaire. Other. Université Joseph-Fourier - Grenoble I, 2009. English. ⟨tel-00440656⟩

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