Job opening: postdoc position in enhanced sampling in molecular dynamics simulations
Employer: KTH Royal Institute of Technology, Stockholm, Sweden School: Engineering [...]
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Job opening: Researcher in High Performance Computing (HPC)
Employer: KTH Royal Institute of Technology, Stockholm Department: PDC [...]
Job opening: postdoc position on in silico elucidation of key molecular interactions enabling bacterial recognition and effective drug delivery
Employer: University of Cagliari, Cagliari, Italy Department: Department of Physics [...]
Job opening: postdoc position in GPU algorithms for molecular dynamics with GROMACS
Employer: KTH Royal Institute of Technology, Stockholm, Sweden School: Engineering [...]
Job openings: two postdoc positions in development of the HADDOCK integrative modelling platform (1.0 FTE)
Employer: Utrecht University Faculty: Faculty of Science Department: Department of [...]
Pre-Exascale Computing of Protein–Ligand Binding Free Energies with Open Source Software for Drug Design
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.
BioExcel: A leader in open-source free energy calculation software
Predicting protein-small molecule, protein-peptide, and antibody-antigen binding free energies (ΔG) [...]
HPCE3: Seventh Call for Applications is OPEN!
The seventh HPCE3 Transnational Access Call for researchers is OPEN [...]
HPCE3: Sixth Call for Applications is OPEN!
The sixth HPCE3 Transnational Access Call for researchers is OPEN [...]
Webinar: Open Force Field Initiative: The SMIRNOFF format and learned chemical perception (2018-10-10)
BioExcel’s webinar series continue with a presentation by Caitlin [...]
