Beyond Crystal Clarity: Chemical Perspective on Biomolecular Structure, Validation, Interpretation

Being a computational chemist with a background in industry, synthesis, and spectroscopy, we are working at the interface of chemistry, computation, and biomolecular science. This research focuses on the development and implementation of quantum-chemical and artificial intelligence methods, including the design of our own quantum chemistry package, ULYSSES. Developments include AI and ML approaches for drug discovery that integrate quantum-mechanical and molecular dynamics data. The broader goal is to understand the molecular building blocks of life, their behaviour, and their modulation by chemical probes. To this end, we combine atomistic modelling with experimental observables to reproduce and interpret thermodynamic, spectroscopic, and kinetic data.