Projects
Towards molecular control of electrophilic aromatic substitution reactions in homogeneous and heterogeneous environments through a combined ab initio molecular dynamics and conceptual density functional theory approach. Ghent University
The electrophilic aromatic substitution (SEAr) is a cornerstone reaction discovered by Friedel and
Crafts in the 19th century. Despite its industrial importance for ethylbenzene production, the
reaction mechanism is still debated. The proposed mechanistic pathway, relying on the formation of
arenium ion intermediates, was recently challenged on experimental and theoretical grounds. The
formation of the commonly assumed ...
Towards molecular control of electrophilic aromatic substitution reactions in homogeneous and heterogeneous environments through a combined ab initio molecular dynamics and conceptual density functional theory approach. Vrije Universiteit Brussel
Elucidating the molecular dynamics of mammary tissue remodeling and tumor initiation using multiplexed biosensors in a novel branched mammary organoid system. KU Leuven
The mammary gland is a branched organ that undergoes extensive remodeling throughout life. This remarkable regenerative ability of the mammary gland comes at a cost, as the extensive changes in proliferation and tissue architecture are also at the basis of progressive accumulation of oncogenic mutations. Although morphologically well described, the molecular pathways driving these morphological and functional changes are still poorly ...
Fructans as microbe- or damage-associated molecular patterns: Evolutionary perspectives and apoplastic dynamics in Cichorium intybus and Eruca sativa. KU Leuven
In order to sustain the necessary crop production rates, which are necessary to meet the demands of our growing global population, agriculture still relies on the extensive use of pesticides. Nevertheless, the harmful effects pesticides on health and environment are well known. A lot of research effort goes into the discovery and development of more sustainable alternatives to reduce the negative effects of biotic and abiotic stresses. One of ...
First principle molecular dynamics simulations for complex chemical transformations in nanoporous materials Ghent University
Chemical transformations in nanoporous materials are vital in many application domains, such as catalysis, molecular separations, sustainable chemistry,…. Model-guided design is indispensable to tailoring materials at the nanometer scale level. At real operating conditions, chemical transformations taking place at the nanometer scale have a very complex nature, due to the interplay of several factors such as the number of particles present in ...
A Lattice Light Sheet microscope to image subcellular molecular dynamics, cellular forces, neuroimmune interactions and neuronal activity in 3D KU Leuven
All biological events, be it development, tissue homeostasis, brain and peripheral organ function, are tightly regulated by complex molecular or cellular networks. To understand how these molecules and cells operate and interact, it is best to study them in a situation that mimics their native and intact three dimensional (3D) environment as closely as possible. To understand the timing of these processes, it is crucial that we are able to ...
Integrating Coarse‐Grained Molecular Dynamics and Fluorescence Spectroscopy to Unravel Disordered Protein Condensates KU Leuven
Biomolecular condensates are cellular structures that spontaneously form via phase separation and have attracted increasing interest in recent years. They are crucial for healthy cellular function, but are also implicated in diseases. This project focusses on understanding the condensation process of the Tau protein, which is associated with neurodegenerative diseases such as Alzheimer's disease. Presently, the physicochemical principles ...
Protein Conformational Complexity and Metalloenzyme Catalysis: A Combined Molecular Dynamics and QM/MM Study KU Leuven
Enzymes are biological catalysts - molecules that speed up chemical reactions but do not undergo transformation themselves. Most enzymes are proteins, polymers of amino acids, that wrap into complex three-dimensional structures. The enzymes of interest here also contain transition metals, which participate in the chemical reactions. The aim of the work in the proposal is to study how changes in the conformations of the enzymes - the detailed ...
Molecular Dynamics Simulation of Reactive Wetting of Liquid Aluminium on Solid Nickel Substrate KU Leuven
In this dissertation, Molecular Dynamics simulations were used to thoroughly analyze the wetting behavior of liquid Aluminum (Al) droplet on solid Nickel (Ni) substrate with and without the presence of Oxygen from the beginning of the process until it cooled down. Oxygen could have a huge impact on wetting behavior. For instance, at relatively high Oxygen content, solid O-rich clusters are formed at the surface of Aluminum liquid. Results ...