Webinar: Efficient (GROMACS+)CP2K compute resource usage for QM/MM simulation of biomolecular systems (2022-05-24)
Holly Judge and Arno Proeme present an overview of the parallel performance of (GROMACS+)CP2K for QM/MM simulation of biomolecular systems
Webinar: QM/MM Simulation of Fluorescent Proteins and Proton Dynamics (2022-05-10)
Dmitry Morozov and Mirko Paulikat present QM/MM simulation approaches for fluorescent proteins and proton dynamics in bioanalytical mass spectrometry
Student Webinar: School 2022 Edition (2022-05-03)
BioExcel’s webinar series continues with a special edition featuring student speakers
Webinar: BioExcel HPC Workflows: predictive power and its applications in pharmacology (2022-04-26)
Three different workflows designed as a collaborative project effort from the CoE partners (NBD, IRB, BSC, KTH, MPG) are briefly presented.
Webinar: Gromacs/pmx for large scale alchemical protein-ligand binding affinity screening (2022-04-21)
Vytas Gapsys talks about the latest developments in PMX focusing on the protein-ligand binding affinity calculations.
Webinar: Improvements in the GROMACS heterogeneous parallelization (2022-04-05)
Szilard talks about the advances and improvements which enable the performance, flexibility and portability of GROMACS.
