Projects
Data Driven Molecular Modelling for Reactor Design Ghent University
Chemical reactor design and optimization based on insights and data on a molecular level can become reality in the coming decade. Multiscale simulations including all elementary reaction steps in a full microkinetic model, with information on catalyst structure and adsorption on different sites are within reach. This extensive approach requires software tools to aid the development of accurate and complete microkinetic models for ...
Molecular modelling tools to design artificial enzymes KU Leuven
Xenobiotic nucleic acids (XNAs) are chemical analogues of natural nucleic acids, modified in at least one of their three main chemical moieties: nucleobase, sugar and phosphate backbone. As analogues of natural DNA and RNA with increased biological activity, they have diverse applications that are traditionally categorized according to their mechanism of action whether they interact directly with the cellular nucleic acid, as antisense or ...
Molecular Dynamics Modelling of Lubricants at Ultra-High Pressures with Force Fields derived Ab Initio Ghent University
Lubricated gears and bearings operate under the Thermo-Elastohydrodynamic lubrication (TEHL) regime, characterized by, an extremely thin liquid oil film of 50nm-1μm thickness, separating the solid surfaces. In this film, the hydrodynamic pressure may rise up to 4GPa, whereas shear rates may easily exceed 109s-1 and temperatures rise up to 250°C. Under these extreme conditions, the lubricant properties strongly diverge from those at ...
Tailoring membranes for sustainable molecular separations: preparation and multi-scale modelling KU Leuven
NMR and molecular modelling investigations of hydroxyl apatite – DNA immunestimulator nanoplatforms for improved vaccine delivery Ghent University
There is an urgent need for safe vaccines against many dangerous diseases; however, avoiding side effects is a major prerequisite in ensuring patient compliance. To address this, new generation vaccines with safe but weakly immunogenic antigens are formulated together with carriers and/or adjuvants to induce the desired immunological response. The use of nanoparticles as carriers for vaccines, also known as nanovaccinology, is a promising ...
Molecular design of 'Frozen Aptamers': Aptamers with enhanced properties by covalent and non-covalent stabilization using functionalized nucleotides: a combined modelling, NMR and electrochemistry approach. University of Antwerp
MOLECULAR DESIGN OF U+2018FROZENU+2019 APTAMERS: Aptamers with enhanced properties by covalent and non-covalent stabilization using functionalized nucleotides: a combined modelling, NMR and electrochemistry approach Ghent University
De on-site en zeer selectieve detectie van cocaïne en andere belangrijke doelanalyten zoals
antibioticaresiduen in afvalwater blijven een uitdagend onderzoeksgebied. In dit project willen we dat
beter begrijpen en uiteindelijk verbeteren van analytische detectiesystemen die kort DNA gebruiken
sequenties voor selectieve herkenning van interessante moleculen - aptamers genaamd - gevolgd door de
generatie van elektrische ...
Rational design of microporous catalysts using molecular modelling Ghent University
Study for the MTO process, of the specific role of the surrounding lattice on the reactivity, and of manipulations through variations in topology, changes in the composition or local modifications on the lattice through building in certain functionalities.
Integration of process control concept, dynamic simulation modelling, and molecular tools in microbiological risk assessment: the case of Campylobacter spp. Contamination in broiler meat processing Ghent University
The study will adopt a multidisciplinary scientific approach for development of Campylobacter Microbiological Risk Assessment (MRA) aiming at reducing the risk of human disease from consumption or mishandling of raw or undercooked broiler meat products. Micriobiological, epidemiological and molecular genetic studies will be integrated to provide mathematical and biological contribution to Campylobacter risk mitigation strategies in broiler ...