Workshop

Structural biology aims at characterizing the structural (atomic coordinates) and dynamic (fluctuation of atomic coordinates over time) properties of biological macromolecules. Gaining insight into 3D structures of biomolecules is critical for understanding the vast majority of cellular processes, with direct application in health and food sciences.

Since 2010, the WeNMR project (www.wenmr.eu) has implemented numerous web-based services to facilitate the use of advanced computational tools by researchers in the field, using the HTC infrastructure provided by EGI. These services have been further developed in subsequent initiatives under H2020 projects are a now operating as Thematic Services in the EOSC-Hub project (www.eosc-portal.eu), with the HADDOCK portal (haddock.science.uu.nl) sending >10 millions of jobs and using ~4000 CPU-years per year.

This course aims to lay the foundations to use and develop R in an autonomous way and to use the software to manage, manipulate, visualize and analyze ecology and biodiversity data. Special emphasis is placed on those tools that make it possible to be an efficient user of the program.

The workshop is part of the program of specialization courses of the Higher Council for Scientific Research, which will issue a certificate of use for those students who exceed the objectives set.

LNEC, CNRS/UR, UC and LIP are organizing a detailed course on the full capabilities of OPENCoastS between 27 and 29 of January 2021.
A new, additional module dedicated to the IT frontend and backend of OPENCoastS for developers and system managers will be presented on the last day.

The flyer of the course is available here.

HADDOCK workshop on information – driven modelling of biomolecular complexes

Introduce the DODAS EOSC-hub Thematic Service to the Lebanon researchers

First workshop for the coordination of the activities within the Task 5.1: Common Computing and data handling.

Online Training Week

There were three plenary research seminars by Syma Khalid (University of Southampton), Prem Chapagain (Florida International University, USA) and Viv Kendon (Durham University; Chair of CCP-QC). The other sessions were: Introduction to Software Installation for Biomolecular Simulations, The Basics of Biomolecular Simulations, Seeing Biomolecules with VMD, Setting up an AMBER Simulation, Trusting Your Simulations, Structural Bioinformatics of Variants: Principles and Tools to Study Genetic Variants in the Context of Protein Structure, Validating Biomolecular Structures with ISOLDE, Docking with HADDOCK, How to Interpret Your Docking Scores: A Medicinal Chemistry Perspective, BioSimSpace in Jupyter, Materials Modelling Force Fields: Successes and Limitations, When Cryo-EM Meets Biomolecular Simulations, Large Scale Modelling with DL_MESO, and Modelling Enzymes with QM/MM.

Bioinformatics has quickly become an integral part of life sciences research by enabling innovative computational approaches in an increasingly data-dense environment.

Inspired by the sold-out editions in 2016 and 2018, VIB (a non-profit life sciences research institute) is organizing this third edition to highlight recent developments in bioinformatics research, and to showcase its impact in medical, agricultural, and biotechnological research.

Nationally and internationally renowned speakers will present recent scientific findings in applied bioinformatics. They will shed light on the future perspectives of their research in the following plenary sessions:

• Microbial & plant genomics: from simple to complex
• Structural bioinformatics and proteomics
• Data integration, machine learning and networks
• Single cell bioinformatics

Gathering contributions from experts in the fields, the aim of the workshop is to present the great potential of combining NMR spectroscopy and computational methods for structural elucidations of small molecules, proteins and materials, both in liquid and solid phases. The meeting is intended as an opportunity for a broad audience of interested researchers, from academia and industries, working in materials science and technology, chemistry and life sciences.

Containers are an emerging technology that is getting more and more popular as an alternative to full virtualization. The flexibility of containers enabled several new approaches in IT, like DevOps. However powerful and attractive the new technology is, we should not ignore security implications that are inherently linked to the principles or main implementations.

The goal of this training session is to discuss selected aspects related to containers and present potential security threats. We will focus mainly on Docker and its typical use-cases. The main principles, however, will be applicable also for other container technologies. The workshop is not meant as an exhaustive training session covering every possible aspect of the technology. Its purpose is to point out some typical problems that are important to consider, some of which are inspired by real-world security incidents.