In silico molecular exploration and design

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The group conducts research in chemistry and biophysics by developing and applying computational methods. Central to our methods development are automation and data-driven approaches in molecular pattern discovery and design, computational chemistry workflows, and high-fidelity model calibration.  We use a broad spectrum of well-established molecular models and computational methods, from high-end ab initio quantum chemistry and mechanistic studies, to simulations with molecular mechanics force fields and protein bioinformatics. We apply these tools in close collaboration with experimental groups to design and explore organometallic catalysts, drug-like compounds, membrane protein structures and supramolecular lipid structures. We address contemporary questions of relevance for sustainable energy and chemical processes, bio- and nanotechnology, and drug discovery and delivery.


Professor Nathalie Reuter (group leader)

Professor Knut Børve

Researcher Marco Foscato

Professor Vidar Jensen

Associate Professor Markus Miettinen