ERD

Pre‐ and post‐docking sampling of conformational changes using ClustENM and HADDOCK for protein‐protein and protei...

Project: BioExcel-2

Updated at: 28-04-2024

Show more information

Project acronym BioExcel-2

Cyclization and Docking Protocol for Cyclic Peptide–Protein Modeling Using HADDOCK2.4

Project: BioExcel-2

Updated at: 28-04-2024

Show more information

Project acronym BioExcel-2

Large-scale prediction of binding affinity in protein–small ligand complexes: the PRODIGY-LIG web server

Project: BioExcel-2

Updated at: 28-04-2024

Show more information

Project acronym BioExcel-2

DFFR: A NEW METHOD FOR HIGH-THROUGHPUT RECALIBRATION OF AUTOMATIC FORCE-FIELDS FOR DRUGS

Project: BioExcel-2

Updated at: 28-04-2024

Show more information

Project acronym BioExcel-2

MiMiC: A Novel Framework for Multiscale Modeling in Computational Chemistry

Project: BioExcel-2

Updated at: 28-04-2024

Show more information

Project acronym BioExcel-2

PRODIGY-crystal: a web-tool for classification of biological interfaces in protein complexes

Project: BioExcel-2

Updated at: 28-04-2024

Show more information

Project acronym BioExcel-2

Structural biology in the clouds: The WeNMR-EOSC Ecosystem.

Project: BioExcel-2

Updated at: 28-04-2024

Show more information

Project acronym BioExcel-2

Training Plan

Project: BioExcel-2

Updated at: 28-04-2024

Show more information

Project acronym BioExcel-2

Oncogenic mutations at the EGFR ectodomain structurally converge to remove a steric hindrance on a kinase-coupled crypti...

Project: BioExcel-2

Updated at: 28-04-2024

Show more information

Project acronym BioExcel-2

Large scale relative protein ligand binding affinities using non-equilibrium alchemy

Project: BioExcel-2

Updated at: 28-04-2024

Show more information

Project acronym BioExcel-2

iScore: a novel graph kernel-based function for scoring protein–protein docking models

Project: BioExcel-2

Updated at: 28-04-2024

Show more information

Project acronym BioExcel-2

Molecular Basis of CLC Antiporter Inhibition by Fluoride.

Project: BioExcel-2

Updated at: 28-04-2024

Show more information

Project acronym BioExcel-2

Molecular Dynamics Simulation of Amorphous Poly(3-hexylthiophene)

Project: BioExcel-2

Updated at: 28-04-2024

Show more information

Project acronym BioExcel-2

First release of workflow-ready building blocks library

Project: BioExcel-2

Updated at: 28-04-2024

Show more information

Project acronym BioExcel-2

Non-active site mutants of HIV-1 protease influence resistance and sensitisation towards protease inhibitors

Project: BioExcel-2

Updated at: 28-04-2024

Show more information

Project acronym BioExcel-2

Use Case Progress Report

Project: BioExcel-2

Updated at: 28-04-2024

Show more information

Project acronym BioExcel-2

Predicting the Limit of Intramolecular Hydrogen Bonding with Classical Molecular Dynamics

Project: BioExcel-2

Updated at: 28-04-2024

Show more information

Project acronym BioExcel-2

VeriNA3d: an R package for nucleic acids data mining

Project: BioExcel-2

Updated at: 28-04-2024

Show more information

Project acronym BioExcel-2

Comment on 'Valid molecular dynamics simulations of human hemoglobin require a surprisingly large box size'

Project: BioExcel-2

Updated at: 28-04-2024

Show more information

Project acronym BioExcel-2

Progress report and update on training and dissemination plan

Project: BioExcel-2

Updated at: 28-04-2024

Show more information

Project acronym BioExcel-2

Periodic Reporting for period 2 - BioExcel-2 (BioExcel Centre of Excellence for ComputationalBiomolecular Research)

Project: BioExcel-2

Updated at: 28-04-2024

Show more information

Project acronym BioExcel-2

High Performance Computing in support of COVID-19 Research

Project: BioExcel-2

Updated at: 28-04-2024

Show more information

Project acronym BioExcel-2

BIOACTIVE CONFORMATIONAL ENSEMBLE SERVER AND DATABASE. A PUBLIC FRAMEWORK TO SPEED UP IN SILICO DRUG DISCOVERY

Project: BioExcel-2

Updated at: 28-04-2024

Show more information

Project acronym BioExcel-2

A synthetic genetic polymer with an uncharged backbone chemistry based on alkyl phosphonate nucleic acids

Project: BioExcel-2

Updated at: 28-04-2024

Show more information

Project acronym BioExcel-2

West-Life: A Virtual Research Environment for structural biology

Project: BioExcel-2

Updated at: 28-04-2024

Show more information

Project acronym BioExcel-2

The Impact of the HydroxyMethylCytosine epigenetic signature on DNA structure and function.

Project: BioExcel-2

Updated at: 28-04-2024

Show more information

Project acronym BioExcel-2

Side chain to main chain hydrogen bonds stabilize a polyglutamine helix in a transcription factor

Project: BioExcel-2

Updated at: 28-04-2024

Show more information

Project acronym BioExcel-2

Alchemical Absolute Protein-Ligand Binding Free Energies for Drug Design

Project: BioExcel-2

Updated at: 28-04-2024

Show more information

Project acronym BioExcel-2

User Community Support and Engagement Report (half-time update)

Project: BioExcel-2

Updated at: 28-04-2024

Show more information

Project acronym BioExcel-2

Long-term hardware and application roadmap

Project: BioExcel-2

Updated at: 28-04-2024

Show more information

Project acronym BioExcel-2

Resources

Selected filters:

Pre‐ and post‐docking sampling of conformational changes using ClustENM and HADDOCK for protein‐protein and protei...

Cyclization and Docking Protocol for Cyclic Peptide–Protein Modeling Using HADDOCK2.4

Large-scale prediction of binding affinity in protein–small ligand complexes: the PRODIGY-LIG web server

DFFR: A NEW METHOD FOR HIGH-THROUGHPUT RECALIBRATION OF AUTOMATIC FORCE-FIELDS FOR DRUGS

MiMiC: A Novel Framework for Multiscale Modeling in Computational Chemistry

PRODIGY-crystal: a web-tool for classification of biological interfaces in protein complexes

Structural biology in the clouds: The WeNMR-EOSC Ecosystem.

Training Plan

Oncogenic mutations at the EGFR ectodomain structurally converge to remove a steric hindrance on a kinase-coupled crypti...

Large scale relative protein ligand binding affinities using non-equilibrium alchemy

iScore: a novel graph kernel-based function for scoring protein–protein docking models

Molecular Basis of CLC Antiporter Inhibition by Fluoride.

Molecular Dynamics Simulation of Amorphous Poly(3-hexylthiophene)

First release of workflow-ready building blocks library

Non-active site mutants of HIV-1 protease influence resistance and sensitisation towards protease inhibitors

Use Case Progress Report

Predicting the Limit of Intramolecular Hydrogen Bonding with Classical Molecular Dynamics

VeriNA3d: an R package for nucleic acids data mining

Comment on 'Valid molecular dynamics simulations of human hemoglobin require a surprisingly large box size'

Progress report and update on training and dissemination plan

Periodic Reporting for period 2 - BioExcel-2 (BioExcel Centre of Excellence for ComputationalBiomolecular Research)

High Performance Computing in support of COVID-19 Research

BIOACTIVE CONFORMATIONAL ENSEMBLE SERVER AND DATABASE. A PUBLIC FRAMEWORK TO SPEED UP IN SILICO DRUG DISCOVERY

A synthetic genetic polymer with an uncharged backbone chemistry based on alkyl phosphonate nucleic acids

West-Life: A Virtual Research Environment for structural biology

The Impact of the HydroxyMethylCytosine epigenetic signature on DNA structure and function.

Side chain to main chain hydrogen bonds stabilize a polyglutamine helix in a transcription factor

Alchemical Absolute Protein-Ligand Binding Free Energies for Drug Design

User Community Support and Engagement Report (half-time update)

Long-term hardware and application roadmap