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.


10/23: Three grants for computing time on JUWELS, Juelich Supercomputing Center, have been approved, two for molecular simulations and one for machine learning.

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.


Member of / funded by:

BioSC_logo.gif igrad_2.png  GRK2158_Logo.pngCodeChi

EFRE-Foerderhinwei Sfb_logo.pngGRK2158_dynion.pngVolkswagen Stiftung


Holger Gohlke also heads the Institute of Bio- and Geosciences (IBG-4: Bioinformatics) and headed the John von Neumann Institute (NIC) Research Group
"Computational Biophysical Chemistry" at Forschungszentrum Jülich.
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