BioExcel CoE Newsletter #1

Dear reader,

This is the first newsletter in our series that will keep you informed about the exciting new developments in the CoE.

You have probably already learned a bit about the center from our website but I'd like to give a small introduction.

BioExcel CoE was established in November 2015 to provide the necessary solutions for long-term support of the biomolecular research communities - fast and scalable software, user-friendly automation workflows and a support base of expert core developers. The center offers a number of services including hands-on training, tailored customization of code and personalized consultancy support.

A main focus of our efforts is the user driven research and development.
The CoE actively engages with a number of interest groups, formed by members of academic and industrial communities:

• academic and non-profit end users,

• industrial end users,

• software vendors and academic code providers,

• non-profit and commercial resource providers, and

• related international projects and initiatives.

Members of the interest groups will eventually join our external advisory board thus laying the foundations of the long-term user-driven governance of the center.

In the following sections you'll find highlights of the research work done by us; the numerous training opportunities by core developers of our popular applications; and a list of job openings - maybe you could work with us one day!

Rossen Apostolov
BioExcel Project Manager


New code releases

New versions of two of our widely-used and popular codes have been released. Make sure to update your installation (or kindly ask your sysadmin to do it)

Journal Paper: The HADDOCK2.2 Web Server: User-Friendly Integrative Modeling of Biomolecular Complexes

Journal Paper: The HADDOCK2.2 Web Server: User-Friendly Integrative Modeling of Biomolecular Complexes

Abstract The prediction of the quaternary structure of biomolecular macromolecules is of paramount importance for fundamental understanding of cellular processes and drug design. In the era of integrative structural biology, one way of increasing the accuracy of modeling methods used to predict the structure of biomolecular complexes is to include as much experimental or predictive information as possible in the …

Read more.

GROMACS 5.1.2 Official Release

GROMACS 5.1.2 Official Release

GROMACS recently made its latest bug fix release, version 5.1.2! As part of BioExcel, GROMACS is continuing its transition to becoming a state-of-the-art C++11 library. Modularizing and simplifying the main molecular dynamics loop is a critical part of this, so that the core development team and third-party users of GROMACS libraries can re-use the infrastructure for new and exciting biomolecular …

Read more.


Training events

We are in the middle of a busy training season with workshops and seminars taking place all around Europe. Regularly updated list is here, but we highly recommend and encourage you to attend the special workshop we are organizing in Cambridge. It's a great opportunity to meet the core developers, get a hands-on "surgery" session help by them, and give you voice for future training needs! Your fellow researchers are also very welcome!

Workshop: Addressing training needs for advanced simulations in biomolecular research, 2016-05-03, Hinxton, UK

Workshop: Addressing training needs for advanced simulations in biomolecular research, 2016-05-03, Hinxton, UK

BioExcel is inviting to a workshop on addressing training needs for advanced simulations in biomolecular research. The workshop will be hosted by the EMBL-European Bioinformatics Institute (EMBL-EBI), in Hinxton, UK on 3-4 May 2016. For details, see the full programme and registration information. In brief, the workshop will start at 09:00 on Tuesday 3 May and end at 17:30 on …

Read more.


Job, job, job, job, job!

Five times?! Yes, right now we have five openings for jobs. Would you consider joining?

• Scientific Programmer with focus on Molecular Dynamics Codes at KTH/PDC

• PhD positions at the Juelich Research Center on “Allosteric ligand binding to neuroreceptors”

• Bioinformatician at EMBL-EBI

• Postdoctoral Fellow at EMBL-EBI

• Group Leader at EMBL-EBI

If those don't suit - keep an eye at (or subscribe to the RSS feed, it's easier ;)


Follow us / get in touch!


It's all here:

Twitter, G+, LinkedIn... we're there, click above!

Code repositories - yes, it's github wthere we'll keep all new code:

Chat channel - drop by our gitter channel for an informal chat:

Video channel - we have, but nothing much to see there yet (except for the really cool intro clip!). Later we'll post webinar recordings, hands-on tutorials etc.