BioExcel CoE Newsletter #4
Dear reader,
As the summer holidays finish we'd like to tell you about a few important developments in the center.
First, the deadline to register for the BioExcel annual SIG meeting in the Hague during ECCB2016 was extended so there is still chance to come! Hurry up since this will be a great opportunity to meet top scientists in the biomolecular research field. We have also several talks by industrial users of our codes. Check out the program and register!
Two exciting news for GROMACS users and developers. There is a new stable release, and a full-blown hackathon in October at IRB in Barcelona. If you're doing anything related to extending the code, integration with other software or just exploring simulations, make sure to join us. Most of the core developers will be there. No lectures, no fussing around, just hacking!
Right after the hackathon, also hosted by IRB, starts the first BioExcel workshop on workflows. Hands-on training with some of the most popular workflow managers used in biomolecular research.
For everyone doing Integrative Modelling, another release this month comes from the HADDOCK team who just launched a new DiSViS server. DisVis allows you to visualize and quantify the information content of distance restraints between macromolecular complexes. It performs a full and systematic 6 dimensional search of the three translational and rotational degrees of freedom to determine the number of complexes consistent with the restraints. Check it out!
And talking about webservers - those of you who are really into the Free Energy calculations, the Göttingen team has developed a webserver for pmx which is ready to use. It allows the setup of alchemical free energy calculations of arbitrary amino acid mutations in a large set of modern molecular mechanics force fields, to be calculated with the GROMACS molecular dynamics engine. In addition to single amino acid substitutions, complete series of mutations such as an alanine or histidine scan can be carried out.
As summer begun, on Jun 30th we held a webinar on QM/MM approaches for biomolecular modellig and simulations. If you have missed it, don't worry - the recording is ready for replay. Next month we start the autumn edition of the series with another webinar dedicated on GROMACS performance on 7th Sept from 16:00 CEST. There will be more to come on the website, so check again soon.
We would like to develop our training program to meet the needs of the community through offering suitable courses and material, where your input will be very important.
We would like to ask you to complete a short survey (approximately 15 min), to help with the development of the BioExcel competency profile which is crucial for understanding the training needs of users.
The competency profile helps us to define the different types of users to support their full use of services offered by BioExcel CoE. Questions or further comments regarding the survey please contact Vera Matser - matser@ebi.ac.uk
Link to the survey:
https://www.surveymonkey.co.uk/r/BioExcelCompetencies
Rossen Apostolov
BioExcel Project Manager
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