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    • JOB
    • France

    Optimisation thérapeutique d’ent-morphinanes antipaludiques d’action inhibitrice duale / Therapeutic optimization of dual inhibitory ent-morphinans as antimalarials

    Un projet déjà financé par l’ED MTCI a permis d’identifier le premier « hit » synthétique d’un alcaloïde non-développable comme antipaludique, la tazopsine. Le projet de thèse proposé vise une continuité de développement thérapeutique de ce « hit » simplifié, accessible et d’activité antiparasitaire...

    • JOB
    • Czech Republic

    Polymeric materials with covalently attached anionic boron clusters

    Polymeric nanostructures containing anionic clusters are very promising because these nanosystems are capable of transferring or exchanging counterions. The resulting systems thus have great potential as ion-conducting materials in potential applications.During the doctoral study, the student will...

    • JOB
    • Czech Republic

    Modeling of the Gibbs-Donnan equilibrium in protein solutions

    Dialysis, ultra- and dia-filtration is used in the industry to purify the protein solutions. As a consequence of the Donnan equilibrium and electrostatic interactions, pH in the protein solution (retentate) is different from the buffer in the permeate. In some cases, these interactions may cause...

    • JOB
    • Czech Republic

    Ionization of weak polyelectrolytes in the semidilute and entangled regimes

    The relationship between ionization and morphology in weak polyelectrolyte systems is complex and is influenced by external conditions such as pH, ionic strength, and polymer concentration. While extensive studies have clarified the behavior of weak polyelectrolytes in dilute solutions...

    • JOB
    • Czech Republic

    Developing machine learning tools for reactive atomistic material modelling

    Machine learning force fields (MLFFs):- Generation of reference ab initio database of energy/force/stress data and/or data mining of thereof and/or combination of existing datasets via, e.g., multi-task learning (e.g., ala https://doi.org/10.26434/chemrxiv-2023-8n737)- Training of machine learning...

    • JOB
    • Czech Republic

    Operando Modelling of porous catalytic nanomaterials via machine learning

    Application of cutting edge machine-learning based methods in support of quantum chemistry calculations for enhanced sampling and analysis of catalytic porous materials (zeolites, MOFs, silicate derivatives) - towards bottom-up design of functional porous nanomaterials. Training, optimization and...

    • JOB
    • Czech Republic

    Coarse-grained models for quantitative prediction of acid-base properties of peptides and proteins

    The main focus of this thesis is to develop coarse-grained force fields which enable quantitative prediction of the net charge of peptides and proteins at various pH. It builds on the previous work of our research group, where we have shown that very simple models can quantitatively predict net...

    • JOB
    • Czech Republic

    ML-assisted design and characterization of oxide-supported metal nano-catalysts

    Use of ML-accelerated (and quantum chemistry-supported) simulations for bottom-up design of metal/metal-oxide cluster-based supported nanocatalysts for sustainable chemistry applications.The grand challenge in the field of supported nanocatalysts is to design materials with the maximum catalytic...

    • JOB
    • Czech Republic

    The role of acid-base equilibria in polyelectrolyte complexation and biomolecular condensation

    Electrostatic interactions are one of the main driving forces of both, complexation of synthetic polyelectrolytes, and formation of biomolecular condensates. The net charge of these molecules is determined by the pH, therefore it is one of the key factors setting the conditions for condensation...

    • JOB
    • Czech Republic

    PhD fellow in "Stabilization of metal clusters on the zeolite supports and their assessment by in-situ electron microscopy methods"

    Project summary:Metal nanoparticles immobilized at zeolite supports are important class of heterogenous catalysts for hydrogenation and dehydrogenation, reforming, and water-gas shift reactions. Zeolites, porous elementosilicates, are used to encapsulate metal nanoparticles to improve their...