Publicaties
Molecular dynamics simulations for plasma-surface interactions Universiteit Antwerpen
Spectroscopic characterization of 1-[3-(1H-imidazol-1-yl)propyl]-3-phenylthiourea and assessment of reactive and optoelectronic properties employing DFT calculations and molecular dynamics simulations Universiteit Antwerpen
Improving the Efficiency of Ligand-Binding Protein Design with Molecular Dynamics Simulations Vrije Universiteit Brussel
Custom-designed ligand-binding proteins represent a promising class of macromolecules with exciting applications toward the design of new enzymes or the engineering of antibodies and small-molecule recruited proteins for therapeutic interventions. However, several challenges remain in designing a protein sequence such that the binding site organization results in high affinity interaction with a bound ligand. Here, we study the dynamics of ...
Unraveling the nano-structure of a glassy CaO-FeO-SiO2 slag by molecular dynamics simulations Vrije Universiteit Brussel KU Leuven
Non-ferrous metallurgy slags are gaining significant interest as a resource in the production of alternative low-energy cementitious materials. Their atomistic structures, however, are still not fully understood due to their glassy nature. In the work presented herein, a comprehensive description of the nano-structure of a CaO-FeO-SiO2 slag was obtained by using molecular dynamic simulations in conjunction with previously obtained ...