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…
The CFD Lab (http://aero.uc3m.es/cfd.html) invites applications to one Postdoctoral position in the fi eld of cardiovascular fluid dynamics, to work on a collaborative project with the Hospital General Universitario Gregorio Marañón and the University of California San Diego. Candidate pro le: A PhD in Engineering and some experience in Computational Fluid Dynamics is required. Ideal candidates will…
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…
We are please to announce that Dr Grigor Arkelov, from the Academy of Sciences of the Republic of Armenia, Yerevan, has been awarded an HPC-Europa2 Transnational Access award, based at UCL, and will commence his 13 week visit within the next 6 months.
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.
A Mechanistic Model for Predicting Cell Surface Presentation of Competing Peptides by MHC Class I Molecules Denise S. M. Boulanger (1), Ruth C. Eccleston (2,3), Andrew Phillips (4), Peter V. Coveney (2,3,) Tim J. Elliott (1) and Neil Dalchau (4) 1 Centre for Cancer Immunology and Institute for Life Sciences, Faculty of Medicine, University of…