Marvin Scherlo

kontakteUR transforms structural coordinates into a chemically informed contact space to analyze biomolecular interactions and their changes, enabling systematic comparison and functional insights.

The paper predicts high-accuracy vibrational spectra from molecular structures using simulations and evaluates methods for IR-based structure determination.

The paper validates a computational prediction of an antibody mutation that abolishes antigen binding using experimental methods, demonstrating its utility in Alzheimer's disease diagnostics.