BioExcel Centre of Excellence begins phase three
BioExcel, the leading European Centre of Excellence for computational biomolecular [...]
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Intro to HPC for Life Scientists
Would you like to learn how to leverage #HPC resources [...]
List of publications
This page lists all publications with BioExcel acknowledgements or authors. [...]
Automated relative binding free energy calculations: from SMILES to ΔΔG
In drug discovery, computational methods are a key part of [...]
Packaging research artefacts with RO-Crate
RO-Crate is a structured archive of all the items that contributed to a research outcome, including their identifiers, provenance, relations and annotations. As a general purpose packaging approach for data and their metadata, RO-Crate is used across multiple areas, including bioinformatics, digital humanities and regulatory sciences. By applying “just enough” Linked Data standards, RO-Crate simplifies the process of making research outputs FAIR while also enhancing research reproducibility.
Webinar: Introducing HADDOCK3, Enabling modular integrative modelling pipelines (2022-06-07)
João M.C. Teixeira introduces the new version 3 of HADDOCK.
Methods Included: Standardizing Computational Reuse and Portability with the Common Workflow Language
Here we present the Common Workflow Language (CWL) project, which produces free and open standards for describing command-line tool based workflows. The CWL standards provide a common but reduced set of abstractions that are both used in practice and implemented in many popular workflow systems.
BioExcel Building Blocks REST API (BioBB REST API), programmatic access to interoperable biomolecular simulation tools
BioBB REST API extends and complements the BioBB library offering programmatic access to the collection of biomolecular simulation tools included in the BioExcel Building Blocks library. Molecular Dynamics setup, docking, structure modeling, free energy simulations, and flexibility analyses are examples of functionalities included in the endpoints collection. All functionalities are accessible through standard REST API calls, voiding the need for tool installation.
BioExcel Enterprises
BioExcel Enterprises is a not-for-profit, members organization, built on the [...]
Student Webinar: School 2022 Edition (2022-05-03)
BioExcel’s webinar series continues with a special edition featuring student speakers
