Prediction Of The Impact Of Genetic Variability On Drug Sensitivity For Clinically Relevant EGFR Mutations

By |April 16, 2022|Categories: Publications|Tags: , |

Mutations in the kinase domain of the Epidermal Growth Factor [...]

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Differential interactions of resting, activated, and desensitized states of the α7 nicotinic acetylcholine receptor with lipidic modulators

By |April 8, 2022|Categories: Publications|Tags: , , , |

The α7 nicotinic acetylcholine receptor is a pentameric ligand-gated ion [...]

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Interface refinement of low- to medium-resolution Cryo-EM complexes using HADDOCK2.4

By |April 7, 2022|Categories: Publications|Tags: , |

A wide range of cellular processes requires the formation of multimeric protein complexes. The rise of cryo-electron microscopy (cryo-EM) has enabled the structural characterization of these protein assemblies. The density maps produced can, however, still suffer from limited resolution, impeding the process of resolving structures at atomic resolution. In order to solve this issue, monomers can be fitted into low- to medium-resolution maps. Unfortunately, the models produced frequently contain atomic clashes at the protein-protein interfaces (PPIs), as intermolecular interactions are typically not considered during monomer fitting. Here, we present a refinement approach based on HADDOCK2.4 to remove intermolecular clashes and optimize PPIs. A dataset of 14 cryo-EM complexes was used to test eight protocols.

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The Specimen Data Refinery: A Canonical Workflow Framework and FAIR Digital Object Approach to Speeding up Digital Mobilisation of Natural History Collections

By |April 1, 2022|Categories: Publications|

A key limiting factor in organising and using information from [...]

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BioExcel Whitepaper on Scientific Software Development (BioExcel-2 update)

By |March 31, 2022|Categories: Publications|Tags: |

This white paper presents the experience of the developers and recommendations for development of high-quality software engineering processes.

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GROMACS in the Cloud: A Global Supercomputer to Speed Up Alchemical Drug Design

By |March 30, 2022|Categories: Publications|Tags: , |

We assess costs and efficiency of state-of-the-art high-performance cloud computing [...]

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