Clair Barrass


Webinar: Immersive visual exploration of biomolecular systems in virtual reality – from static views to interactive dynamics (2018-10-04)

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. The […]


Webinar: Open Force Field Initiative: The SMIRNOFF format and learned chemical perception (2018-10-10)

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 — the […]


Webinar: Molecular simulation control and extension with gmxapi for GROMACS. (2018-09-19)

 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 […]


Webinar: BioSimSpace – filling the gaps between molecular simulation codes (2018-06-27)

 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 […]


Webinar: Furthering our understanding of Antibody Structure space: the Pistoia Alliance AbVance project (2018-06-13)

 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 […]


Webinar: High-Confidence Protein−Ligand Complex Modeling by NMR Guided Docking Enables Early Hit Optimization (2018-05-10)

 BioExcel’s webinar series continue with a presentation by Andrew Proudfoot, Novartis Register Abstract Structure-based drug design is routinely used in modern day drug discovery. However, the success of this process is very much dependent upon the ability to generate protein-ligand co-structures.  While NMR and EM can be used to […]