Computational approaches to molecular recognition : from host-guest to protein-ligand binding

Abstract : Molecular recognition is a very interesting problem, and foremost, a current challenge for biophysical chemistry. Having reliable predictions on the specific recognition between molecules is highly priority as it will provide an insight of fundamental problems and will raise relevant technological applications. The dissertation presented here is centered on a quantitative analysis of molecular recognition in solution for host-guest, protein-ligand binding and catalysis. The statistical mechanics framework used to describe the state-of-the-art for receptor-ligand binding is an inflection point for the developing of new improved and methods. In fact, a highly performanced and accurate model was obtained for the analysis of host-guest binding. Finally, the presented models were used as a reliable predictive tools for discovering new chemical entities for enhance catalysis in solution.
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Joel José Montalvo Acosta. Computational approaches to molecular recognition : from host-guest to protein-ligand binding. Theoretical and/or physical chemistry. Université de Strasbourg, 2018. English. ⟨NNT : 2018STRAF051⟩. ⟨tel-02145764⟩

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