BioExcel CoE Newsletter #6
Dear reader,
Happy New 2017! We hope that everyone had a good time during the holidays and is already back to science!
The BioExcel team has been busy filling up this year's calendar with exciting events in the hope to help everyone get better at modelling and simulations.
We start with the PATC training course next week in Barcelona on using the COMP Superscalar (COMPSs) framework for distributed infrastructures and workflows. Then in April we have the joint BioExcel/PRACE Spring School which is bringing together the main developers of the top applications for Molecular Dynamics simulations and visualization: GROMACS, NAMD, AMBER and VMD. Morning lectures and afternoon hands-on sessions will give both beginners and advanced users a great opportunity to learn more (and get a really cool T-shirt!). Although winter is still in here (at least in our northern hemisphere), we have already opened the registration for our Summer School, which takes place in the first week of July. More on that in another newsletter, for now make sure to register!
Our team has been active in setting up the stage for exciting activities in the various Interest Groups. Notably, right before the Christmas holidays, took place the inauguration meeting of the "Practical Applications for Industry" IG. This group supports and places emphasis on the practical applications of computational biomolecular research. It considers and shares published use cases of relevance to industry to understand the impact and benefit of biomolecular modelling and simulations. We expect those aspects, which generate most interest, will emerge to guide provision of practical support and advice. This is important for expanding usage of the core applications and developing our sustainability plans. More information about the group’s activities, shared resources and communications can be found on the dedicated Industry IG web page. We should also mention that this autumn, around the end of November, we are planning a big Community Forum which will host all the different Interest Groups. You can expect more on this in future newsletters.
Validation of PDB structures is crucial for the correct modelling of your systems (otherwise, frankly, the simulations will produce a few TB of junk trajectories). For that reason we highly recommend our next webinar in early February on "Assessing structure quality in the PDB archive". As usual, we will have a Q&A session at the end for your questions. Then, in mid-February comes the next webinar on "Robust solutions for cryoEM fitting and visualisation of interaction space". Our partners at Utrecht University will talk about the algorithms behind PowerFit and DisVis, two really user-friendly tools. Please join us as new or current users with your questions and feedback, and of course, at any time head straight to the dedicated sections in the Ask.BioExcel.eu forums: DisVis is here, and PowerFit is here.
Rossen Apostolov
BioExcel Manager
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