Category Archives: Industrial Users

The nUCLeus Hub: Scalable training in computational biomedicine

How can we provide sustainable and affordable HPC training to the next generation of life sciences graduates and future physicians during a global pandemic? This is the unforeseen question that instigated an ambitious collaboration between CompBioMed core partner University College London and associate partner Alces Flight at the start of the year, just at Europe…

Toward the first full scale virtual human simulation at the exascale.

A major effort is now underway to perform the first full scale 3-D high fidelity simulations of blood flow in the human vasculature. Led by Peter Coveney within his Centre for Computational Science (CCS) at University College London (UCL), this major, large scale team endeavour, involves colleagues and collaborators from across Europe and the USA.…

UCL methodology outperforms commercial solutions for protein-drug binding affinity calculations

A joint UCL / Janssen team has performed a statistically robust head-to-head comparison between the Centre for Computational Science’s high performance computational method, TIES, and that offered by a commercial provider, Schrödinger Inc, FEP+, for calculating relative free energies of binding of candidate drugs to target proteins. TIES and FEP+ use different so-called “alchemical” free…

Molecular Modelling for Schrödinger Suite Workshop @ LRZ

Drug Discovery with Schrödinger Suite This workshop will be an illustration of how Schrödinger’s modelling platform can be used in the context of present-day drug discovery programs. Using hands-on exercises and interactive presentations, we will guide you through an entire workflow with all steps ranging from target analysis and preparation over compound library enumeration to…

Postdoctoral position available at University of Sheffield for CompBioMed2

Are you interested in developing research software and facilitating reproducible research through collaborations across the whole spectrum of University research areas? We are looking for a new member of the growing Research Software Engineering (RSE) team, who ideally has a keen interest in HPC and cloud computing. The candidate will be highly passionate about developing…

Central Incubator Registry

Compbiomed has complied this Central Incubator Registry which lists EU innovation incubators and accelerators. This Register arose from a task designed to support the exploitation of results of commercial potential, and we act as a focal point for connecting parties where this exploitation might benefit from support for commercialisation activities. This Register is freely available…

CompBioMed paper published on Ensemble-Based Replica Exchange Alchemical Free Energy Methods

Ensemble-Based Replica Exchange Alchemical Free Energy Methods: The Effect of Protein Mutations on Inhibitor Binding Agastya P. Bhati, Shunzhou Wan, and Peter V. Coveney Journal of Chemical Theory and Computation (2018) DOI: 10.1021/acs.jctc.8b01118 Mutations enable proteins to tailor molecular recognition with small-molecule ligands and other macromolecules, and can have a major impact on drug efficacy.…