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In silico studies of carbohydrate-protein interactions

Abstract : Different molecular docking approaches have been compared on calcium-dependent lectin - carbohydrate systems in order to reproduce the experimental data. Using the most appropriate docking method, the binding site of human lectin Langerin has been studied, unraveling the mechanism of recognition of the epitope of the HIV virus. The characteristics of Pseudomonas aeruginosa lectin I have also been studied by molecular docking, molecular dynamics simulations and free energy calculations. A conformational analysis of Nod factors, bacterial signals required for the symbiosis induction, revealed specific conformational states in agreement with the results obtained by NMR. The homology models of the LysM2 domain and the catalytic domain of the kinase LYK3, hypothetical Nod factor receptors expressed on the root cells of Medicago truncatula, have been built and used as support for biological data.
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Contributor : Alessandra Nurisso <>
Submitted on : Thursday, August 26, 2010 - 2:27:38 PM
Last modification on : Friday, November 6, 2020 - 4:05:44 AM
Long-term archiving on: : Thursday, December 1, 2016 - 9:50:40 AM


  • HAL Id : tel-00511855, version 1



Alessandra Nurisso. In silico studies of carbohydrate-protein interactions. Chemical Sciences. Université Joseph-Fourier - Grenoble I, 2010. English. ⟨tel-00511855⟩



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