EOSC-hub WeNMR

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.

HADDOCK workshop on information – driven modelling of biomolecular complexes

2020 Virtual NMR Symposium

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.

The summer school will include lectures and hands-on sessions on the following topics:

• Molecular Dynamics simulations
• Biomolecular Docking
• QM/MM
• Free energy calculations
• Advanced sampling methods (Metadynamics)

During the hands-on computer practicals you will work on a use case integrating the various topics above making use, among others, of the BioExcel flagship software (GROMACS, HADDOCK, PMX). The summer school is supported by Sardegna Ricerche.

Professor Bonvin will show how EOSC enables the WeNMR services to support thousands of researcher worldwide in the field of structural biology. WeNMR is linked to the Instruct-ERIC ESFRI. The structural biology community has focused its efforts in the last months on providing answers to fight the Sarc-Cov-2 pandemic. He will show how the WeNMR services contribute to this research.

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.

These joint workshops aim to address these questions in two tracks dedicated to molecular, neurobiological interactions and cell-cell communications. Our goal is to bring molecular, cellular and structural biologists together and mix then with theoreticians and IT experts to mutually exchange ideas and approaches and to develop new strategies. Special emphasis will be on various modelling aspects, from molecules to cellular communities, as well as to the integration and analysis of large-scale datasets in these fields.

Structural methods applicable to solutions facilitate structural and functional studies on biological macromolecules under close to native conditions. Fully exploiting this opportunity allows one to extract the maximum amount of biologically meaningful information and to relate the structural results to the function of the system. The main objective of this EMBO course is to train graduate students and postdocs in state-of-the-art methods to study biological macromolecules in solution. We aim at a comprehensive coverage of the major structural and biophysical techniques employed for characterization of high and low resolution structure and structural transitions, macromolecular complex formation, protein folding, stability, interactions and enzymatic mechanisms.