ERD

Progress report on support and user-driven developments

Project: BioExcel-3

Updated at: 01-01-2026

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Project acronym BioExcel-3

First release of demonstration workflows

Project: BioExcel-3

Updated at: 01-01-2026

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Updated Data Management Plan

Project: BioExcel-3

Updated at: 01-01-2026

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Report on standards and recommendations for simulation, data generation, storage and mining

Project: BioExcel-3

Updated at: 01-01-2026

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Report on project release of core applications

Project: BioExcel-3

Updated at: 01-01-2026

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Progress report and update on training plan

Project: BioExcel-3

Updated at: 01-01-2026

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Interim report on showcases projects

Project: BioExcel-3

Updated at: 01-01-2026

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First release of workflow-ready building blocks library

Project: BioExcel-3

Updated at: 01-01-2026

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Progress report and update on dissemination plan

Project: BioExcel-3

Updated at: 01-01-2026

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Report on new functionalities and improved usability of the codes

Project: BioExcel-3

Updated at: 01-01-2026

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Site-specific incorporation of a fluorescent nucleobase analog enhances i-motif stability and allows monitoring of i-mot...

Project: BioExcel-3

Updated at: 01-11-2025

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The Rhodium Analogue of Coenzyme B<sub>12</sub> as an Anti‐Photoregulatory Ligand Inhibiting Bacterial CarH Photorecep...

Project: BioExcel-3

Updated at: 01-11-2025

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<scp>Pre‐exascale HPC</scp> approaches for molecular dynamics simulations. Covid‐19 research: A use case

Project: BioExcel-3

Updated at: 01-11-2025

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Biomolecular Interaction Prediction in the Pre‐ and Post‐<scp>AlphaFold</scp> Era: The 8th <scp>CAPRI</scp> Evaluati...

Project: BioExcel-3

Updated at: 01-11-2025

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Accelerating protein–protein interaction screens with reduced AlphaFold-Multimer sampling

Project: BioExcel-3

Updated at: 01-11-2025

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Towards the accurate modelling of antibody−antigen complexes from sequence using machine learning and information-driv...

Project: BioExcel-3

Updated at: 01-11-2025

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Guidelines for Free-Energy Calculations Involving Charge Changes

Project: BioExcel-3

Updated at: 01-11-2025

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i-Motif folding intermediates with zero-nucleotide loops are trapped by 2′-fluoroarabinocytidine via F···H and O·�...

Project: BioExcel-3

Updated at: 01-11-2025

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Molecular dynamics modelling of the interaction of a synthetic zinc-finger miniprotein with DNA

Project: BioExcel-3

Updated at: 01-11-2025

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CGeNArateWeb: a web server for the atomistic study of the structure and dynamics of chromatin fibers

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Updated at: 01-11-2025

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Angewandte Chemie - International Edition

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Updated at: 01-11-2025

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Project acronym BioExcel-3

Using interactive Jupyter Notebooks and BioConda for FAIR and reproducible biomolecular simulation workflows

Project: BioExcel-3

Updated at: 01-11-2025

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Characterization of p38α autophosphorylation inhibitors that target the non-canonical activation pathway

Project: BioExcel-3

Updated at: 01-11-2025

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Correlated motions in DNA: beyond base-pair step models of DNA flexibility

Project: BioExcel-3

Updated at: 01-11-2025

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Formation of left-handed helices by C2′-fluorinated nucleic acids under physiological salt conditions

Project: BioExcel-3

Updated at: 01-11-2025

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Toward the Prediction of Binding Events in Very Flexible, Allosteric, Multidomain Proteins

Project: BioExcel-3

Updated at: 01-11-2025

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Quantification of the Impact of Structure Quality on Predicted Binding Free Energy Accuracy

Project: BioExcel-3

Updated at: 01-11-2025

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Systematic study of hybrid triplex topology and stability suggests a general triplex-mediated regulatory mechanism

Project: BioExcel-3

Updated at: 01-11-2025

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Integrative Modeling in the Age of Machine Learning: A Summary of <scp>HADDOCK</scp> Strategies in <scp>CAPRI</scp> Roun...

Project: BioExcel-3

Updated at: 01-11-2025

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Main role of fractal-like nature of conformational space in subdiffusion in proteins

Project: BioExcel-3

Updated at: 01-11-2025

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