Stian Soiland-Reyes

Location of clinically relevant mutations in the kinase domain of EGFR

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

April 16, 2022May 18, 2022Stian Soiland-Reyes

Mutations in the kinase domain of the Epidermal Growth Factor Receptor (EGFR) can be drivers of cancer and also trigger drug resistance in [...]

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

April 8, 2022May 18, 2022Stian Soiland-Reyes

The α7 nicotinic acetylcholine receptor is a pentameric ligand-gated ion channel that modulates neuronal excitability, largely by allowing Ca2+ permeation. Agonist binding promotes [...]

A microscopic slide, herbarium specimen and pinned insect, with old annotated labels.

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

April 1, 2022May 16, 2022Stian Soiland-Reyes

A key limiting factor in organising and using information from physical specimens curated in natural science collections is making that information computable, with [...]

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

March 31, 2022May 19, 2022Stian Soiland-Reyes

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

20,000 jobs of GROMACS simulation ensemble to HyperBatch global job distribution. Compute instances distributed globally as Intel, AMD, ARM, GPU

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

March 30, 2022May 16, 2022Stian Soiland-Reyes

We assess costs and efficiency of state-of-the-art high-performance cloud computing and compare the results to traditional on-premises compute clusters. Our use case is [...]

10 Simple Rules for making a software tool workflow-ready

March 24, 2022May 16, 2022Stian Soiland-Reyes

There is little specific guidance for writing software intended to slot in as a tool within a workflow; or on converting an existing standalone research-quality software tool into a reusable, composable, well-behaved citizen within a larger workflow. In this paper we present 10 simple rules for how a software tool can be prepared for workflow use [...]

BioExcel – Centre of Excellence for Computation Biomolecular Research

Centre of Excellence for Computational Biomolecular Research

Author
Stian Soiland-Reyes