Welcome to the Gohlke Group
Computational Pharmaceutical Chemistry and Molecular Bioinformatics
Cover story in JACS Au: The membrane-bound phospholipase A1 from Pseudomonas aeruginosa is a potential drug target. PlaF remodels membrane glycerophospholipids, influencing virulence-associated signaling. Medium-chain free fatty acids, products of PlaF action, inhibit its activity. Molecular simulations and free energy computations uncover how fatty acids control PlaF. For further details, please see here.
12/23: The PHOENIX Pharmazie Wissenschaftspreis 2023 in Pharmaceutical Chemistry
was awarded for the publication
Bhatia, S.*, Spanier, L., Bickel, D., Dienstbier, N., Woloschin, V., Vogt, M., Pols, H., Lungerich, B., Reiners, J., Aghaallaei, N., Diedrich, D., Frieg, B, Schliehe-Diecks, J., Bopp, B., Lang, F., Gopalswamy, M., Loschwitz, J., Bajohgli, B., Skokowa, J., Borkhardt, A., Hauer, J., Hansen, F.K., Smits, S.H.J., Jose, J., Gohlke, H.*, Kurz, T.*
Development of a first-in-class small molecule inhibitor of the C-terminal Hsp90 dimerization.
ACS Cent. Sci. 2022, 8, 636–655.
04/24: Five grants for computing time on JUWELS, Juelich Supercomputing Center, have been approved, all for molecular simulations.
The proposal "Structural dynamics of apo, agonist- and antagonist-bound full-length ETR1" has been awarded the John von Neumann Institute for Computing (NIC) Excellence Award 2023/1. Read more here.
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