Job opening: Researcher in High Performance Computing (HPC)
Employer: KTH Royal Institute of Technology, Stockholm Department: PDC [...]
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Employer: KTH Royal Institute of Technology, Stockholm Department: PDC [...]
Employer: University of Cagliari, Cagliari, Italy Department: Department of Physics [...]
Employer: KTH Royal Institute of Technology, Stockholm, Sweden School: Engineering [...]
Employer: Utrecht University Faculty: Faculty of Science Department: Department of [...]
Nowadays, drug design projects benefit from highly accurate protein–ligand binding free energy predictions based on molecular dynamics simulations. While such calculations have been computationally expensive in the past, we now demonstrate that workflows built on open source software packages can efficiently leverage pre-exascale computing resources to screen hundreds of compounds in a matter of days. We report our results of free energy calculations on a large set of pharmaceutically relevant targets assembled to reflect industrial drug discovery projects.
Predicting protein-small molecule, protein-peptide, and antibody-antigen binding free energies (ΔG) [...]
The seventh HPCE3 Transnational Access Call for researchers is OPEN [...]
The sixth HPCE3 Transnational Access Call for researchers is OPEN [...]
BioExcel’s webinar series continue with a presentation by Caitlin [...]
The fifth HPCE3 Transnational Access Call for researchers is OPEN [...]