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interactive molecular dynamics software development : Application to biomolecule folding.

Abstract : The folding of biomolecules by computational methods remains a big challenge. Most notably, all-atom molecular dynamics (MD) simulations are intrinsically time consuming and do not yet commonly reach the microsecond time scale. Generally, a coarse-grained approach is preferred to simulate bigger systems and larger time scales. Automated approaches like MD do not account for the investigator expertise. The present thesis explores the folding of biomolecules with interactive molecular dynamics (IMD) simulations using the OPEP and HiRE-RNA models, respectively for amino acids and nucleic acids. IMD is like MD, but in addition, the user can apply forces on a selection of atoms and see the reaction of the system live from a molecular visualization software while the simulation is running. Dedicated software developments were done in such a program named UnityMol, coupled with coarse-grained OPEP and HiRE-RNA simulations. The picture is completed with an incursion into integrative biology. The use of theoretical and experimental models is proposed in two declinations: biasing MD simulations to faster converge to plausible results and guide users during interactive sessions. This work shows the complementarity of experimental and theoretical methods when it comes to biomolecules. A few trials at folding with IMD and our set of tools are exposed: mainly a crowdsourcing approach to RNA folding with coarse-grained HiRE-RNA models and the interactive folding of peptides in a laboratory setup of OPEP simulations. In complement, virtual reality aspects and performance enhancement of a spring network model simulation package named BioSpring have been explored
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  • HAL Id : tel-02090545, version 1

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Sébastien Doutreligne. interactive molecular dynamics software development : Application to biomolecule folding.. Biochemistry, Molecular Biology. Université Sorbonne Paris Cité, 2017. English. ⟨NNT : 2017USPCC180⟩. ⟨tel-02090545⟩

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