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Calcul de configurations de tiges élastiques pour la modélisation des acides nucléiques

Abstract : As part of the Biopolymer Chain Elasticity (BCE) approach developed in Laboratoire Jean Perrin, this thesis focuses on the modeling of nucleic acids with elastic rods. Motivated by many theoretical and experimental works, this innovative approach has been validated on several structures called hairpins. The multi-scale and hierarchic model used is particularly adapted to the implementation of interactive simulations. To make the best use of it, though, two problems from the mechanics of rods have to be resolved. First, the whole set of equilibrium configurations of elastic rods must be classified, in order to use them as tools of description, analysis and comparison of the molecules they represent. Second, a method must be set up to compute configurations under specified strong anchoring boundary conditions. The objective of this thesis is to solve these two problems. In this perspective, a complete description of the statics of the so-called 3D ideal rods is established. Particular configurations that are close to known nucleic acids structures are characterized. More essentially, general geometric properties are identified : elastic rods are contained within a helical tube and wind around the axis of this tube with three chirality properties. This yields two classifications of the equilibrium configurations, first according to the chiralities and then to the envelope tube. Finally, a method to compute the inverse geometry is proposed and implemented, which imposes 3D strong anchoring boundary conditions to elastic rods.
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  • HAL Id : tel-02476425, version 1


Olivier Ameline. Calcul de configurations de tiges élastiques pour la modélisation des acides nucléiques. Physique [physics]. Sorbonne Université, 2018. Français. ⟨NNT : 2018SORUS239⟩. ⟨tel-02476425⟩



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