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.…
The CompBioMed code HemeLB, developed at UCL was assessed by the POP Centre of Excellence to determine scaling ability of the code on SuperMUC-NG at LRZ. Peter Coveney and Jon McCullough at UCL worked with Brian Wylie at Jülich Supercomputing Centre to enable this assessment. This audit examined strong scaling of HemeLB on the SuperMUC-NG…
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…
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…
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…
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…
The Centre for Computational Science at UCL has been awarded an allocation of 25,000 Summit node hours through 31 July 2019. This is the equivalent, to about 15 million core hours on Titan, the former number one in the Top 500 list of supercomputers, which we have been working on for over a year. The…
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.…
eInfraCentral is a Coordination and Support Action funded under the EU’s Horizon 2020 framework programme. Its mission is to ensure that by 2020 a broader and more varied set of users benefits from European e-Infrastructures. The project answers researchers’ and service providers’ need for a catalogue and platform where all can browse, search, compare and…
Peter Coveney’s group at UCL have had a paper accepted for a talk IEEE eScience 2018. The paper is about “Concurrent and Adaptive Extreme Scale Binding Free Energy Calculations”. The IEEE eScience conference 2018 takes place in Amsterdam on 29 October – 1 November 2018.