Mirren White

M3: an integrative framework for structure determination of molecular machines

This paper was published in Nature Methods in August 2017. Abstract We present a broadly applicable, user-friendly protocol that incorporates sparse and hybrid experimental data to calculate quasi-atomic-resolution structures of molecular machines. The protocol uses the HADDOCK framework, accounts for extensive structural rearrangements both at the domain and atomic levels […]

HADDOCK: Over 200,000 served

The HADDOCK webserver, which has been running since 2008, has today passed 200,000 served requests since its founding. 40% of these requests have run on EGI/EOSC-Hub infrastructure, while 70% of current jobs run on Dutch e-Infrastructure resources. The full announcement is here. Congratulations, HADDOCK!

Performance of HADDOCK and a simple contact-based protein-ligand binding affinity predictor in the D3R Grand Challenge 2

Abstract We present the performance of HADDOCK, our information-driven docking software, in the second edition of the D3R Grand Challenge. In this blind experiment, participants were requested to predict the structures and binding affinities of complexes between the Farnesoid X nuclear receptor and 102 different ligands. The models obtained in […]

New Software Release: COMPSs 2.3

We are proud to announce the new release 2.3 of COMPSs, codename Daisy. This release updates COMPSs with the following main features: New features: Runtime: Persistent storage API implementation based on Redis (distributed as default implementation with COMPSs) Support for FPGA constraints and reconfiguration scripts Support for PBS Job Scheduler […]

Scientific Project Officer, EMBL-EBI

EMBL-EBI are currently recruiting for a Scientific Project Officer  to work on the social media and communication aspects of European projects. The successful applicant will work 50% of the time on BioExcel, so you’ll be joining our team! Job Description The EMBL-EBI Training team is looking for an enthusiastic science […]

PhD position in “Modeling and Simulation of Chemical Senses”, FZ Juelich

Institute: Institute of Computational Biomedicine (IAS-5/INM-9), Forschungszentrum Jülich, Germany. Topic: Modeling and Simulation of Chemical Senses PI: Jr.-Prof. Mercedes Alfonso-Prieto   Aim and Scope:  Mammals have developed mechanisms to communicate chemical information from the environment inside the cell and provide an evolutionary advantage in avoiding or seeking the chemical signatures […]