Run GROMACS within PyMol with Dynamics

Introduction GROMACS is a well-known and broadly used suite for molecular dynamics simulations. It is a free, open-source software that supports several force-fields (GROMOS, AMBER, CHARM, etc …) and is one of the flagship software within BioExcel. PyMol is a popular 3D molecular visualization system, maintained and distributed by Schrödinger on an open-source foundation. It […]

BioExcel announces ELIXIR Partnership

BioExcel is pleased to announce today that it has entered partnership with ELIXIR. Background information BioExcel CoE provides the necessary solutions for long-term support of the biomolecular research communities in academia and industry: fast and scalable software, user-friendly automation workflows and a support base of expert core developers. The main services offered by the center […]

GROMACS Release: 2016.3

Hi GROMACS users, The official release of GROMACS 2016.3 is available! This release fixes several issues found since 2016.2, including mdrun hanging at the end of a run with separate PME ranks, and incorporates all the fixes found in the 5.1.4 release, and a few since. We encourage all users of the 2016 series to […]

Lights on… Marc Marti-Renom, creator of TADbit

Marc Martí-Renom is a professor at the Catalan Institution for Research and Advanced Studies (ICREA) in Barcelona (Spain). After a Ph.D. in Biophysics from the Autonomous University of Barcelona (UAB) where he worked on protein folding under the supervision of Professors B. Oliva, F.X. Avilés and M. Karplus (Nobel Laureate in 2013), Marc joined the Sali Lab (Rockefeller University, New […]

Chemogenomics Analyst, EMBL-EBI

EMBL-EBI, based in Hinxton, near Cambridge, is looking to recruit an expert in chemogenomic analysis to support their work on the Horizon 2020 project “Coordinated Research Infrastructures Building Enduring Life-science services” (Corbel). The ideal candidate will have a PhD (or equivalent) in a chemical, biological or biomedical science, a sound knowledge of chemoinformatics, pharmacology and mechanisms of […]

Proton Dynamics in Protein Mass Spectrometry

BioExcel is pleased to announce the publication of this paper in The Journal of Physical Chemistry Letters. Abstract Native electrospray ionization/ion mobility-mass spectrometry (ESI/IM-MS) allows an accurate determination of low-resolution structural features of proteins. Yet, the presence of proton dynamics, observed already by us for DNA in the gas phase, and its impact on protein […]

Webinar: “Accessing Cloud & HTC Resources in BioExcel” (2017-03-15)

Discuss this webinar View slides on SlideShare Join Interest Group BioExcel’s webinar series continues with Steven Newhouse from EMBL-EBI, who will discuss Cloud versus HTC (High Throughput Computing) resources, what is the difference and when you should use which. What type and volume of resources are available and where? Should you apply as an individual or as part of […]

Try looking in the monthly archives. March 2017