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Thesis molecular dynamics

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Master thesis on the molecular dynamics simulations of intrinsically disordered proteins

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The Molecular Dynamics Method

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Ab initio molecular dynamics thesis proposal

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Description: A significant fraction of proteins do not possess a defined 3D structure and they can be rather described as ensembles of rather diverse conformations. Molecular simulations and, particularly, enhanced-sampling techniques can be of great help to understand the intricate relationship between their structural dynamics and their biological function. We have access to state-of-the art computing platforms, and collaborations with many experimental labs that provide the data needed to the constant validation of our software and research applications. Your Task: You will develop and use simulations tools to predict their conformational properties and their interactions with cellular or viral partners. Comparison will be made with mass spectrometry and spectroscopy measurements.
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