Webinar: Multiscale QM/MM simulations: exploring chemical reactions using novel GROMACS/CP2K interface (2020-12-08)
Dmitry Morozov introduces the GROMACS/CP2K QM/MM interface developed by BioExcel
2020 European HPC Handbook released
The 2020 European HPC Handbook has been published by ETP4HPC [...]
QM/MM Best Practice Workshop webinar: Obtaining accurate structures and energies with QM/MM (2020-11-26)
Ulf Ryde gives the 3rd QM/MM Best Practice workshop webinar: Obtaining accurate structures and energies with QM/MM
QM/MM Best Practice Workshop webinar: Validation of DFT functionals in QM/MM simulations of enzymatic reactions initiated by the nucleophilic attack (2020-11-13)
Maria Khrenova gives the 2nd QM/MM Best Practice Workshop webinar: Validation of DFT functionals in QM/MM simulations of enzymatic reactions initiated by the nucleophilic attack
BioExcel’s approach to targeting the RNA-dependent polymerase of SARS-CoV-2
In response to the COVID-19 disease, BioExcel launched a series [...]
QM/MM Best Practice Workshop: Kick-off webinar (2020-10-30)
Gerrit Groenhof kicks off the BioExcel Virtual Workshop on Best Practices in QM/MM Simulation of Biomolecular Systems
