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Welcome to the Gohlke group

Computational Pharmaceutical Chemistry and Molecular Bioinformatics


"Binding free energy calculations on state-of-the-art computer clusters can provide ligand rankings within a time span of two weeks that are valuable for decision making in the lead optimization phase. This was demonstrated based on three “real-life” data sets of compounds from industrial lead optimization studies posing challenges typical for this stage of drug discovery.
See here for more details."

11/14: Grant for computing time on JUROPA, Juelich Supercomputing Center, for "Structure, energetics, and dynamics of integrin inside-out signaling" approved.

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