Research at the MCBIM group is comprised of the following research themes:

Light-activatable metallodrugs and metal-functionalized liposomes (Sylvestre Bonnet)

Metal-containing molecules combine geometrical features and a reactivity that are inherently different from that of organic molecules. My research focuses on light-activatable metal-based anticancer drugs and metal-functionalized liposomes. Light is a very selective way to activate photosensitive drugs in vivo. In cancer research killing diseased cells selectively without killing the healthy cells nearby is a difficult challenge. Using light to control when and where a molecule will interact with biomolecules and kill the cell, holds promise in reducing side effects of chemotherapy. Meanwhile, functionalizing lipid nanovesicles with such metal complexes allows for targeting the metal compounds to tumors. Metal-functionalized liposomes are also developed that can sense small analytes, or store solar energy into chemical bonds. Read more

Metals for Catalysis and Sustainability (Lies Bouwman)

Central in coordination and organometallic chemistry is the synthesis of new chelating ligands, the synthesis and characterization of metal complexes with these ligands, and the study of their properties. An important goal in my research is to create understanding of the relation between the structures and the (catalytic) properties of the metal compounds. This understanding we use to develop sustainable, atom-efficient catalytic reactions that in the future may replace current stoichiometric industrial processes. One challenging topic is for instance: can we develop a new reaction to make nylon from biomass as a feedstock instead of fossil fuels? Read more

Quantum-classical simulations with enhanced sampling methods (Francesco Buda)

In our research we make extensive use of the ab initio molecular dynamics (AIMD) approach, where the potential energy is calculated directly from the quantum-mechanical electronic structure with density functional theory (DFT) or at the semi-empirical tight-binding level. As we are interested in chemical (photoactivated) processes that often entail large activation barriers, we complement the AIMD simulations with enhanced sampling methods, such as metadynamics or umbrella sampling, in order to overcome the barrier and be able to investigate reaction mechanisms and compute free energy profiles along the reaction process.
Current projects: (i) Photosubstitution reactions in transition metal complexes for photoactivated chemotherapy. (ii) Enhanced sampling and machine-learned interatomic potentials for chemical glycosylation reactions.

Redox catalysis for a sustainable energy infrastructure (Dennis Hetterscheid)

The main research theme in the group of Dennis Hetterscheid is to understand and mimic bioinorganic multi-electron processes that are relevant to our future energy infrastructure. Reduction of protons generates hydrogen that can be used as a chemical fuel. Alternatively to gaseous hydrogen, the reduction of carbon dioxide can afford a liquid carbon based fuel. In case of both reactions protons and electrons are necessary which are generated by oxidation of water to produce dioxygen. The group focuses in particular on molecular catalysts that allow for specific structural modifications in order to tune and control the observed catalytic activity. Read more

Physics-based mesoscopic modelling (Agur Sevink)

This truly interdisciplinary group operates at the interface of numerical mathematics, optimisation, soft-matter physics, chemistry and biomaterials. Research focuses on extracting fundamental design principles in biomaterials via efficient molecular modelling of biomaterial structure and structure-related functions. Current/recent research lines consider the development of multi-scale (QM/AAMD/CGMD) and hybrid particle-field simulation methodologies; exciton dynamics in bacterial antennae; axiomatic design theory for light harvesting devices; structure of blood-brain-barrier-targeting liposomes and viral capsids; ion-permeable 2D carbon structures for solar-energy applications; vesicle stability on graphene surfaces (see illustration); binding and toxicity of nanoparticles to lipid membranes; structural kinetics in chloroplast/thylakoid membranes; intrinsically disordered peptide phase behaviour and druggability.