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Afin de mieux comprendre les mécanismes régissant les relations structure-activité au sein de systèmes à visée thérapeutique, des calculs de chimie quantique et de dynamique moléculaire sont menés en complément des synthèses effectuées au laboratoire.
Mass Spectrometry, Ion Mobility Separation and Molecular Modelling: A Powerful Combination for the Structural Characterisation of Substituted Cyclodextrins Mixtures |
Copper-uptake mediated by an ecofriendly zwitterionic ionic liquid: A new challenge for a cleaner bioeconomy |
Fundamental insight into the interaction between a lithium salt and an inorganic filler for ion mobility using a synergic theoretical-experimental approach |
Cyclodextrin complexation studies as the first step for repurposing of chlorpromazine |
New biobased-zwitterionic ionic liquids: efficiency and biocompatibility for the development of sustainable biorefinery processes |
Ironing out pyoverdine’s chromophore structure: serendipity or design? |
Impact of iron coordination isomerism on pyoverdine recognition by the FpvA membrane transporter of Pseudomonas aeruginosa |
The origin of the stereoselective alkylation of 3-substituted-2-oxopiperazines: A computational investigation |
Probing the common alkali metal affinity of native and variously methylated [small beta]-cyclodextrins by combining electrospray-tandem mass spectrometry and molecular modeling |
Selectivity of pyoverdine recognition by the FpvA receptor of Pseudomonas aeruginosa from molecular dynamics simulations |
Diesterification of 3-[(β-Cyclodextrinyl)succinamido]propane-1,2-diol Catalysed by Lipase: Diastereoselectivity or Tridimensional Substrate Specificity? |