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Simulations moléculaires d'événements rares dans les systèmes biologiques membranaires

Abstract : Slow or non spontaneously occurring processes involving biological macromolecules may still be studied through molecular dynamics simulations, provided that an algorithm promotes the exploration of a well chosen reaction coordinate by the system. We implemented such an algorithm in the NAMD program, designed for large scale simulations of biomolecular systems. We can then investigate the folding of peptides into alpha helices, the recognition and association of proteins inside the membrane, as well as the specific transport of a small molecule, glycerol, by a bacterial transmembrane channel.
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https://hal.univ-lorraine.fr/tel-01746639
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Submitted on : Thursday, March 29, 2018 - 10:41:43 AM
Last modification on : Tuesday, June 7, 2022 - 2:15:55 PM

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  • HAL Id : tel-01746639, version 1

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Jérôme Hénin. Simulations moléculaires d'événements rares dans les systèmes biologiques membranaires. Biologie moléculaire. Université Henri Poincaré - Nancy 1, 2006. Français. ⟨NNT : 2006NAN10007⟩. ⟨tel-01746639⟩

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