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…
Call for Papers open for the 17th Multiscale Modelling and Simulation Workshop, to be held in conjunction with the International Conference on Computational Science (ICCS) 3-5 June 2020 in Amsterdam, The Netherlands. Full paper submission and abstract submission is open at: https://easychair.org/conferences/?conf=iccs20200 The submission deadline is 15 January 2020.
CALL FOR PAPERS: UNCERTAINTY QUANTIFICATION FOR COMPUTATIONAL MODELS https://unequivocal.computationalscience.nl/ The UNEQUIvOCAL thematic track takes place during the International Conference on Computational Science ICCS 2020 in Amsterdam, The Netherlands, June 3 – June 5, 2020. Given that uncertainty is unavoidable in almost all scientific fields, due to e.g. unknown parameters or simplifying modelling assumptions, uncertainty quantification is an…
Supervisor: Professor P V Coveney, UCL Start date: January 2020. UCL in collaboration with Hexcel (http://www.hexcel.com) are offering a studentship to a highly motivated candidate to start in January 2019. The studentship will cover tuition fees at UK/EU rate, a £13,300 pa tax-free stipend and a £2,000 pa support grant to cover additional costs such…
UNCERTAINTY QUANTIFICATION FOR COMPUTATIONAL MODELS Call for papers: we are organising a thematic track on Uncertainty Quantification at the ICCS conference in Amsterdam, June 3-5 2020. Deadline is 13th of December 2019, see https://unequivocal.computationalscience.nl or https://iccs-meeting.org/iccs2020/ for more information
We are very pleased to announce the Month 15 release of VECMA VVUQ Toolkit (VECMAtk). The software development of the VECMAtk is the central task for the VECMA project. The VECMAtk establishes a platform for verification, validation and uncertainty quantification (VVUQ). The goal is to provide tools for end users to capture complex scenarios, applied…
In our first All Hands Meeting (AHM), which was hosted by the University of Amsterdam on the 9th and 10th of May 2019, Amsterdam, participated by all partners and associated partners plus a number of external guest and experts in HPC fields with a very happy gathering, see our VECMA group picture »
Quantum computers represent a new way to process information. Might they be able to crack what are currently thought to be unbreakable codes and answer unanswerable questions? The Science Museum has joined forces with CompBioMed to assemble a panel of experts to explore the future of this incredible technology to mark the opening of its…
Our first AHM, which took place at the University of Amsterdam on the 9th and 10th of May, attracted over 40 participants with an excellent collection of speakers and short meetings. On Day 1, presentations from all Work Packages took place to update the Consortium on the developments within each, followed by a discussion on…
Applications are invited for a Research Fellow/Software Engineer to work with Professor Peter Coveney in the Department of Chemistry at University College London. The successful candidate will join a very active cross-disciplinary group in the Centre for Computational Science. A PhD degree in bio-molecular dynamics modelling for protein-ligand alchemical binding free energy determination is a…
