Vrije Universiteit Amsterdam is now a collaborative partner of BioExcel.
Within the Division of Molecular and Computational Toxicology at Vrije Universiteit Amsterdam (VUA), the Biomolecular Simulation and Modeling team develops, implements and applies advanced in silico models to study and predict protein-ligand binding from (HPC) simulation. In the context of the IMI-JU eTOX project and the current NL-eScience project Enhanced protein-drug binding prediction, the team integrates molecular dynamics and other advanced modeling approaches into efficient heterogeneous workflows for the purpose of binding affinity prediction, protein engineering or other applications.
The workflow frameworks developed by the group of Daan P. Geerke are a valuable addition to the work at BioExcel. As part of our collaboration, the frameworks will be extended with support for our core applications HADDOCK and GROMACS, as well as organization of joint webinars and training events.