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Welcome

We are interested in understanding structural and dynamical properties of biomolecules, in the context of proteins and biomaterials. For that, we use a variety of tools mainly based on a Quantum Mechanical description.

Spotlight Publication

IR spectra prediction

High-Throughput Non-targeted Chemical Structure Identification Using Gas-Phase Infrared Spectra

Erandika Karunaratne, Dennis W. Hill, Philipp Pracht, José A. Gascón, Stefan Grimme, and David F. Grant
Analytical Chemistry 2021 93:10688–10696