BioExcel’s webinar series continue with a presentation by Dr. Daniele Lezzi, Barcelona Supercomputing Center. Register Abstract One of the biggest challenges in the programming of scientific application is the efficient exploitation of computing infrastructures. In the era of Big Data applications one of the pressing requirements on the researcher is […]
BioExcel’s webinar series continue with a presentation by Caitlin C. Bannan Mobley Group, UC Irvine – Chemistry Department Register Abstract The Open Force Field Initiative (openforcefield.org) is developing a machinery to automatically parameterize molecular mechanics force fields. An important part of this process will be automating chemical perception — […]
BioExcel’s webinar series continue with a presentation by Marc Baaden, CNRS (Centre National de la Recherche Scientifique). Register Abstract For several years now, my team pursues the goal to study complex molecular assemblies through interactive visualization, manipulation and analysis approaches to aid hypothesis generation and exploration of complex datasets. […]
BioExcel’s webinar series continue with a presentation by Eric Irrgang, Kasson Lab Register Abstract gmxapi is a framework and front-end designed to support new methods in molecular simulation. A Python package provides a scriptable interface to manage ensembles of simulations. A C++ extension interface allows researchers to attach custom […]
BioExcel’s webinar series continue with a presentation by Chris Woods, Bristol Register Abstract BioSimSpace (https://biosimspace.org) is a flagship software project from the CCP-BioSim (https://ccpbiosim.ac.uk) and HEC-BioSim (https://hecbiosim.ac.uk) biomolecular modelling communities. The project aims to make it easier for researchers to develop, share and re-use biomolecular simulation workflow nodes. The […]
BioExcel’s webinar series continue with a presentation by Sebastian Kelm and Richard Norman Register Abstract Biologic drugs are expected to contribute to more than half of therapeutic product sales by 2022, thus overtaking traditional small molecule drugs in terms of market share. Analysts predict that the global biologics market […]