Uncovering the molecular determinants of physical-chemical transformations is an essential step towards the development of rational design strategies for industrial chemical processes.
In our group we aim at answering questions regarding how molecular properties affect technologically relevant processes in the fields of chemical and biochemical engineering. In order to tackle problems in this area we apply molecular dynamics and state-of-the-art enhanced sampling methods to compute thermodynamics and kinetics at the molecular level.
Our interests include crystallization, nucleation, protein-ligand binding, and protein chromatography.
Crystal Growth, Nucleation, Rare Events, Metadynamics, Biomolecular Systems