BioExcel webinar series for computational biomolecular research cover broad range of topics related to the latest development of supported software packages; their application to modelling and simulation; best practices for performance tuning and efficient usage on HPC and novel architectures; introductory tutorials for entry level users and much more.
Three different workflows designed as a collaborative project effort from the CoE partners (NBD, IRB, BSC, KTH, MPG) are briefly presented. [...]
Vytas Gapsys talks about the latest developments in PMX focusing on the protein-ligand binding affinity calculations. [...]
Szilard talks about the advances and improvements which enable the performance, flexibility and portability of GROMACS. [...]