Mirren White

Alchemical Free Energy Calculations for Nucleotide Mutations in Protein–DNA Complexes

This paper has recently been published in the Journal of Chemical Theory and Computation. Abstract Nucleotide-sequence-dependent interactions between proteins and DNA are responsible for a wide range of gene regulatory functions. Accurate and generalizable methods to evaluate the strength of protein–DNA binding have long been sought. While numerous computational approaches have […]

COMPSs 2.1 Release

The COMPSs software was updated to version 2.1 earlier this year. Dear colleagues, we are proud to announce the new release 2.1 of PyCOMPSs/COMPSs, codename Bougainvillea. This release updates PyCOMPSs/COMPSs with the following main features: New features: Runtime: – New annotations to simplify tasks that call external binaries – Integration […]

European HPC Handbook

At SC17, BioExcel was a featured project in the European HPC Handbook, produced by ETP4HPC. This is a professional publication details the HPC Technology and Applications Projects within the European HPC ecosystem. It was distributed at the ETP4HPC Supercomputing 2017 Birds-of-a-Feather Session in Denver in November 2017. The hand book is available in […]

Robust cross-platform workflows: how technical and scientific communities collaborate to develop, test and share best practices for data analysis

This paper is published in Data Science and Engineering, to appear in special issue “HPC-enabled Modelling for Big Data Problems in Life, Socio-Economical and Physical Sciences“. The Common Workflow Language is a core part of the Workflows component of BioExcel. Abstract Information integration and workflow technologies for data analysis have […]

GROMACS Release 2016.4

Hi GROMACS users, The official release of GROMACS 2016.4 is available! This release fixes several issues found since 2016.3, including disabling the broken support for automatic PME tuning in mdrun for group-scheme simulations, and various other fixes. It also implements production-ready support for CUDA 9 + Volta generation GPUs, along with other portability enhancements. It incorporates all […]

Chemogenomics Analyst, EMBL-EBI

EMBL-EBI is looking for a Chemogenomics Analyst to support their work for the Horizon 2020 project “Coordinated Research Infrastructures Building Enduring Life-science services” (Corbel). The role is to work directly with scientists from around Europe in their use of our chemogenomics resources (particularly ChEMBL), to progress their research projects and to […]