ERD

Blind prediction of homo‐ and hetero‐protein complexes: The CASP13‐CAPRI experiment

Project: BioExcel-2

Updated at: 28-04-2024

Show more information

Project acronym BioExcel-2

Pre-exascale computing of protein-ligand binding free energies with open source software for drug design.

Project: BioExcel-2

Updated at: 28-04-2024

Show more information

Project acronym BioExcel-2

proABC-2: PRediction Of AntiBody Contacts v2 and its application to information-driven docking

Project: BioExcel-2

Updated at: 28-04-2024

Show more information

Project acronym BioExcel-2

Surviving the deluge of biosimulation data

Project: BioExcel-2

Updated at: 28-04-2024

Show more information

Project acronym BioExcel-2

Data Management Plan

Project: BioExcel-2

Updated at: 28-04-2024

Show more information

Project acronym BioExcel-2

Managing Failures in Task-Based Parallel Workflows in Distributed Computing Environments

Project: BioExcel-2

Updated at: 28-04-2024

Show more information

Project acronym BioExcel-2

Modeling, Simulations, and Bioinformatics at the Service of RNA Structure

Project: BioExcel-2

Updated at: 28-04-2024

Show more information

Project acronym BioExcel-2

Integrative Modelling of Biomolecular Complexes

Project: BioExcel-2

Updated at: 28-04-2024

Show more information

Project acronym BioExcel-2

A protocol for information-driven antibody-antigen modelling with the HADDOCK2.4 webserver

Project: BioExcel-2

Updated at: 28-04-2024

Show more information

Project acronym BioExcel-2

Pyruvate carboxylase deficiency type A and type C: Characterization of five novel pathogenic variants in PC and analysis...

Project: BioExcel-2

Updated at: 28-04-2024

Show more information

Project acronym BioExcel-2

Folding Then Binding vs Folding Through Binding in Macrocyclic Peptide Inhibitors of Human Pancreatic α-Amylase

Project: BioExcel-2

Updated at: 28-04-2024

Show more information

Project acronym BioExcel-2

Extreme Scalability of DFT-Based QM/MM MD Simulations Using MiMiC

Project: BioExcel-2

Updated at: 28-04-2024

Show more information

Project acronym BioExcel-2

Updated software roadmaps

Project: BioExcel-2

Updated at: 28-04-2024

Show more information

Project acronym BioExcel-2

Exascale co-design benchmark cases

Project: BioExcel-2

Updated at: 28-04-2024

Show more information

Project acronym BioExcel-2

Provision of a Workflow Environment at BioExcel portal

Project: BioExcel-2

Updated at: 28-04-2024

Show more information

Project acronym BioExcel-2

An In-Depth Look at DNA Crystals through the Prism of Molecular Dynamics Simulations

Project: BioExcel-2

Updated at: 28-04-2024

Show more information

Project acronym BioExcel-2

Federating Structural Models and Data: Outcomes from A Workshop on Archiving Integrative Structures

Project: BioExcel-2

Updated at: 28-04-2024

Show more information

Project acronym BioExcel-2

A multifunctional toolkit for target-directed cancer therapy

Project: BioExcel-2

Updated at: 28-04-2024

Show more information

Project acronym BioExcel-2

Accurate Calculation of Free Energy Changes upon Amino Acid Mutation

Project: BioExcel-2

Updated at: 28-04-2024

Show more information

Project acronym BioExcel-2

iSEE: Interface structure, evolution, and energy-based machine learning predictor of binding affinity changes upon mutat...

Project: BioExcel-2

Updated at: 28-04-2024

Show more information

Project acronym BioExcel-2

DNA specificities modulate the binding of human transcription factor A to mitochondrial DNA control region

Project: BioExcel-2

Updated at: 28-04-2024

Show more information

Project acronym BioExcel-2

Natural helix 9 mutants of PPARγ differently affect its transcriptional activity

Project: BioExcel-2

Updated at: 28-04-2024

Show more information

Project acronym BioExcel-2

Integration of BioExcel software framework with standards and international initiatives

Project: BioExcel-2

Updated at: 28-04-2024

Show more information

Project acronym BioExcel-2

Update of whitepaper on scientific software development

Project: BioExcel-2

Updated at: 28-04-2024

Show more information

Project acronym BioExcel-2

An overview of data‐driven HADDOCK strategies in CAPRI rounds 38‐45

Project: BioExcel-2

Updated at: 28-04-2024

Show more information

Project acronym BioExcel-2

First release of demonstration workflows

Project: BioExcel-2

Updated at: 28-04-2024

Show more information

Project acronym BioExcel-2

Modulation of the helical properties of DNA: next-to-nearest neighbour effects and beyond

Project: BioExcel-2

Updated at: 28-04-2024

Show more information

Project acronym BioExcel-2

Molywood: streamlining the design and rendering of molecular movies

Project: BioExcel-2

Updated at: 28-04-2024

Show more information

Project acronym BioExcel-2

Updated specification of development process

Project: BioExcel-2

Updated at: 28-04-2024

Show more information

Project acronym BioExcel-2

Business Model design report

Project: BioExcel-2

Updated at: 28-04-2024

Show more information

Project acronym BioExcel-2

Resources

Selected filters:

Blind prediction of homo‐ and hetero‐protein complexes: The CASP13‐CAPRI experiment

Pre-exascale computing of protein-ligand binding free energies with open source software for drug design.

proABC-2: PRediction Of AntiBody Contacts v2 and its application to information-driven docking

Surviving the deluge of biosimulation data

Data Management Plan

Managing Failures in Task-Based Parallel Workflows in Distributed Computing Environments

Modeling, Simulations, and Bioinformatics at the Service of RNA Structure

Integrative Modelling of Biomolecular Complexes

A protocol for information-driven antibody-antigen modelling with the HADDOCK2.4 webserver

Pyruvate carboxylase deficiency type A and type C: Characterization of five novel pathogenic variants in PC and analysis...

Folding Then Binding vs Folding Through Binding in Macrocyclic Peptide Inhibitors of Human Pancreatic α-Amylase

Extreme Scalability of DFT-Based QM/MM MD Simulations Using MiMiC

Updated software roadmaps

Exascale co-design benchmark cases

Provision of a Workflow Environment at BioExcel portal

An In-Depth Look at DNA Crystals through the Prism of Molecular Dynamics Simulations

Federating Structural Models and Data: Outcomes from A Workshop on Archiving Integrative Structures

A multifunctional toolkit for target-directed cancer therapy

Accurate Calculation of Free Energy Changes upon Amino Acid Mutation

iSEE: Interface structure, evolution, and energy-based machine learning predictor of binding affinity changes upon mutat...

DNA specificities modulate the binding of human transcription factor A to mitochondrial DNA control region

Natural helix 9 mutants of PPARγ differently affect its transcriptional activity

Integration of BioExcel software framework with standards and international initiatives

Update of whitepaper on scientific software development

An overview of data‐driven HADDOCK strategies in CAPRI rounds 38‐45

First release of demonstration workflows

Modulation of the helical properties of DNA: next-to-nearest neighbour effects and beyond

Molywood: streamlining the design and rendering of molecular movies

Updated specification of development process

Business Model design report