Developing new simulation methods for the modelling of supramolecular Interactions

Abstract : Reversible supramolecular interactions are now broadly used in many fields including DNA nanotechnology applications, reversible gels and reversible networks. In spite of the big expectation related to the self-assembly properties of these systems, systematic methods aimed to the modelling of reversible interactions are not yet available. This project aims to take a step toward the fulfilling of this gap. In particular, the main scope is the development of computational tools to compute the configurational costs of using reactive polymers to mediate supramolecular interactions. Some advances have been recently proposed in the field of DNA coated colloids. In particular the configurational free energy cost of hybridising diluted single stranded DNA has been recently computed using static Monte Carlo simulations (Rosenbluth sampling). This method is limited to the case of short polymers and to the low dilution limit (when polymer-polymer interactions between chains that do not hybridise can be neglected). In the present project we would release this over simplification and use configurational Biased Monte Carlo simulations to compute the density of state of functionalised particle with reactive terminals.
Promoteur/Supervisor : Prof. Bortolo Matteo Mognetti
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Faculté/Faculty : Faculty of Sciences/Faculté des Sciences
Ecole doctorale/Graduate Colleges : Science/Sciences
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