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Vers une modélisation plus réaliste des systèmes biologiques

Abstract : Most of the energy potential functional used in biological systems only treat electronic polarization implicitely and this, in an incomplete way. Even very effective for many applications, those force fields reach there limits when the polarization effects are important. This is the case, for example, at the active site of metalloproteins where the metallic ion heavily polarizes its environment. We will present a strategy to take into account the polarization through polarizability distributed on atoms obtained by quantum chemical calculations. The interaction energies have been compared with a reference SAPT (\textit{Symmetry Adapted Perturbation Theory}) calculation which permits to expand the interaction in electrostatics, induction and van der Waals contributions. I will present the interaction of ions with water, benzene and also water dimer interactions. Preliminary results in molecular dynamics seems to confirm that gas phase parameters can be transfered to condensed phase
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Submitted on : Thursday, March 29, 2018 - 10:26:11 AM
Last modification on : Friday, February 26, 2021 - 3:24:03 PM
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  • HAL Id : tel-01746179, version 1



Fabien Archambault. Vers une modélisation plus réaliste des systèmes biologiques. Autre. Université Henri Poincaré - Nancy 1, 2011. Français. ⟨NNT : 2011NAN10037⟩. ⟨tel-01746179⟩



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