News Archive

  • The Solvay Symposium on "Bridging the Gaps at the PCB Interface" will take place on 19-21 April 2016 at the International Solvay Institutes Brussels. The Symposium will be centred about the rising multi-modelling paradigm, with special focus on emergent phenomena flourishing at the PCB interface. You can read more about it here.

  • Derek Groen has received an ARCHER Early Career Impact Award. The award recognises an early career researcher who has achieved exceptional economic and/or societal impact. The awards showcase the researchers, their work and the impact of the science that the UK National HPC facility, ARCHER, has enabled. You can find more information here.
  • Peter Coveney will appear in the NOVA TV programme entitled "Life's Rocky Start”, to be broadcast across the USA on Saturday 12th January 2016. NOVA is the award-winning American Public Television science series
  • Peter Coveney and Roger Highfield's best-seller "The Arrow Of Time: The Quest to Solve Science's Greatest Mystery" is now available in a Kindle compatible edition. You can obtain the book in all its forms here.
  • The Alan Turing Institute will be launched on the 11th November 2015. The institute will position the UK as a world leader in data science research. The vision is to bring together the best people, organisations and technologies in data science to address business and societal challenges using large-scale and diverse digital data in the 'age of algorithms'. Various meetings, workshops, and summits are being arranged in order to help find the direction of research activity for the institute. Peter Coveney is involved in organising an ATI Summit on Big Data in the Physical Sciences on 13th January 2016; you can read more about this here. He is also involved in another meeting now being organised on "Data Intensive and Extreme Scale Numerical Simulation in Physics, Materials Science and Chemistry".

  • Peter Coveney recently gave a keynote talk at ISC Cloud & Big Data 2015 in Frankfurt Germany. The talk, titled "The Virtual Human: In Silico Methods for Personalised Medicine", is outlined here. Peter recorded an interview with Primeur Live Magazine regarding the keynote; the video can be found here, and a transcript of the interview can be found here.

  • Introducing the COMPAT project. The 3-year Horizon 2020 funded COMPAT project launched on October 1st 2015, and the CCS leads the Applications Work Package. The main motivation of COMPAT is the urgent need to push the science forward, and stay world leading in simulation driven science and engineering. The ambition is to establish new standards for multiscale computing at exascale, and provision a robust and reliable software technology stack that empowers multiscale modellers to transform computer simulations into predictive science. The kick-off meeting for COMPAT took place in Amsterdam on October 5th and 6th 2015. You can find out more about it on the website and our twitter account (@compatproject).
  • Peter Coveney has featured in a video, within the Economist's Scientific Mysteries series, entitled "Why does time pass? The moving finger writes". The video is concerned with the nature of time and why travelling through time, unlike travelling through space, is unidirectional.
  • Peter Coveney has appeared in an article on HPC wire titled "The Era of Personalized Medicine: An Interview with Peter Coveney". The article relates to Peter's keynote lecture on “The Virtual Human: In Silico Methods for Personalized Medicine” at the ISC Cloud & Big Data Conference September 28 – 30 in Frankfurt, Germany.
  • An article titled "The Virtual Laboratory" featuring Derek Groen, James Suter and Peter Coveney leads the new PRACE newsletter for September 2015. The article follows CCS research into multiscale simulations of clay-polymer nanocomposites. The newsletter can be found here.
  • James Suter, Derek Groen and Peter Coveney have won first prize in the 2015 Journal of Polymer Science award for best presentation in the Theory and Modeling of Nanoparticles: Interactions with Biomolecules and Polymers Session at the American Chemical Society Fall 2015 meeting in Boston, August 2016. The title of their paper was “Towards the Virtual Laboratory: Modelling Clay-Polymer Nanocomposites Using a Multiscale Approach".
  • Former CCS member Dr Jens Harting (2002-05) has been appointed as head of the department of “Modelling Thin Films” at the Helmholtz Institute Erlangen-Nürnberg (HI ERN) and full professor at the Friedrich-Alexander-Universität Erlangen-Nürnberg (FAU). The HI ERN is a branch office of Forschungszentrum Jülich operated in close cooperation with the Friedrich-Alexander-Universität Erlangen-Nürnberg and Helmholtz-Zentrum Berlin (HZB). The institute’s main facilities will be sited on FAU’s southern campus, while Jens’ working group is located in the “Auf AEG” business park in Nuremberg.
  • Shunzhou Wan, Peter Coveney et al. have published a paper in the Journal of Chemical Theory and Computation on Rapid, Precise and Reproducible Prediction of Peptide-MHC Binding Affinities from Molecular Dynamics that Correlate Well with Experiment. You can view the paper here.

    In this study, we rank the binding affinities of 12 diverse peptides bound by a class I MHC molecule HLA-A*02:01 using our “enhanced sampling of molecular dynamics with the approximation of continuum solvent” (ESMACS) protocol. The capability of the binding affinity calculator (BAC) is further tested here with yet more challenging molecular systems than previously studied.

    The ligands--peptides in this case--are larger in size and much more flexible than most small molecular drugs. Our study produces precise and reproducible free energy estimates which correlate well with experimental measurements. If the results are combined with an amino acid hydrophobicity scale, then an extremely good ranking of peptide binding affinities emerges. Our ESMACS approach is rapid, robust, and applicable to a wide range of ligand−receptor interactions without further adjustment.
  • CCS alumnis Chris Greenwell has been made Professor in the Department of Earth Sciences at Durham University.
  • Peter Coveney has appeared on Edge.org in an article titled "Popper Versus Bacon - A Conversation With Peter Coveney". The article, found in the following link, addresses blending Baconian and Popperian approaches to science and features a video interview with Peter.
  • James Suter, Derek Groen and Peter Coveney have published a paper -- the first ever Feature Article -- in Advanced Materials on "Chemically specific multiscale modeling of clay-polymer nanocomposites reveals intercalation dynamics, tactoid self-assembly and emergent materials properties". You can read more about the article here. The paper features on the front cover of Volume 27, Issue 6 of Advanced Materials.

  • Roger Highfield has posted an article on The Telegraph website titled "New 'Virtual Laboratory' will change how we approach material chemistry", which concerns James Suter, Derek Groen and Peter Coveney's work on predicting the large scale properties of materials based on their chemical composition.
  • The BBC have published an article on James Suter, Derek Groen and Peter Coveney's work on predicting the large scale properties of materials based on their chemical composition, which was published in Advanced Materials.
  • Gary Davies and Peter Coveney have published a paper in Advanced Materials on "Assembling Ellipsoidal Particles at Fluid Interfaces using Switchable Dipolar Capillary Interactions". You can read more about the article here.
  • The CCS's research on computing patient-specific HIV treatment methods has appeared in a Huffington Post article on "Computing a Cure for HIV: 9 Ways Supercomputers Help Scientists Understand and Treat the Virus" (our research features at #7 in the list). NSF have noted that the article is one of their most popular in recent months.
  • The Centre for Computational Science has been awarded fellowship and visitor funds from UCLQ for a project titled "New Directions in Quantum Simulation for Quantum Chemistry". The project is a collaboration between Peter Love of Harvard University and Peter Coveney of UCL.
  • Peter Coveney, Sergey Karabasov, Dmitry Nerukh, Alfons Hoekstra, and Bastien Chopard have edited a special issue of Philosophical Transactions of the Royal Society A, titled "Multiscale systems in fluids and soft matter: approaches, numerics and applications". The issue will be available online from June 30th 2014.
  • "Computational Biomedicine" has been published by Oxford University Press. The textbook was edited by Peter Coveney, Vanessa Díaz-Zuccarini, Peter Hunter, and Marco Viceconti. The book is available here. See the cover image below:

  • Peter Coveney will be presenting the paper “p-medicine: A Medical Informatics Platform for Integrated Large Scale Heterogeneous Patient Data” at the AMIA 2014 conference in DC in November 2014. AMIA is the academic home for informatics and the Symposium is the world's leading scientific conference for medical informatics. The paper will be published in AMIA Annual Symposium Proceedings. For more information please click here.
  • Derek Groen and Peter Coveney have appeared in an article in The Independent. The article, titled "Computer simulation could become 'integral' in the diagnosis, treatment, or prevention of disease by the end of the century", can be found here.

  • Miguel O. Bernabeu, Timm Krüger (University of Edinburgh), and Peter Coveney secured funding from ARCHER, UK’s national supercomputing service, to implement advanced models of rheology and oxygen transport in HemeLB. HemeLB is an open source, parallel, lattice-Boltzmann blood flow simulator currently developed at the CCS. This project wil be undertaken in collaboration with UCL's Research Software Development Team.
  • Peter Coveney's forthcoming textbook "Computational Biomedicine" is due for release in June 2014. The book was edited by Peter Coveney, Vanessa Díaz-Zuccarini, Peter Hunter, and Marco Viceconti.
  • Peter Coveney has appeared in an interview in New Scientist, in the article "Virtual clone: A guinea-pig twin will keep you healthy". The article appears in magazine issue 2960, you can also view the article here if you have a subscription.

  • The UCL Big Data Symposium will take place on 7th April 2014 at UCL’s Bloomsbury Campus, London, UK. Organised by the Computational Life and Medical Sciences Network in partnership with the UCL Big Data Institute and sponsored by OCF, EUDAT, and the Research Data Alliance, the UCL Big Data Symposium is a one-day event showcasing the important role of big data analytics in a broad range of sectors including biomedical research, astronomy, retail sector finance, retail, social media, telecommunications, and security & resilience. The broad and diverse programme aims to highlight to researchers across the piece the breadth of multi-disciplinary research currently being undertaken in this rapidly growing field, and to illustrate the value of collaboration across the different sectors. For more information, please visit the website.
  • Following on from Prof Coveney's talk at the annual conference of the world's largest and most prestigious general scientific society, the American Association for the Advancement of Science (AAAS 2014) in Chicago, Peter was featured on BBC News in an article about computational science for personalised medicine. The article was based in large part on his talk at AAAS, entitled "Computational Biomedicine: Towards the Virtual Human", and on his recent publication in the Journal of Chemical Theory and Computation. You can view the article here
  • David Wright, Benjamin Hall, Owain Kenway, Shantenu Jha and Peter Coveney have published an article in the Journal of Chemical Theory and Computation on the use of molecular simulations to evaluate the binding of clinically relevant inhibitors to HIV-1 protease. You can read more about the paper here
  • Peter Coveney will be giving a talk at AAAS 2014 in Chicago - the annual conference of the world's largest and most prestigious general scientific society, the American Association for the Advancement of Science. Peter's talk, "Computational Biomedicine: Towards the Virtual Human", will take place in the session "Virtual Humans: Helping Facilitate Breakthroughs in Medicine" on Friday, 14 February 2014: 1:30 PM-4:30 PM. Peter will also sit on the panel for a news briefing at 11am on Friday 14th. For more information, please follow this link.
  • Dr Joanna Lewis has been awarded £1000 by the British Society for Immunology, towards a visit to the South African Centre for Epidemiological Modelling and Analysis (SACEMA) and the CHER clinical trial. At SACEMA she will work with Dr Martin Nieuwoudt to apply mathematical models of immune recovery to data collected from HIV-infected children and adults starting antiretroviral therapy (ART). By doing so, they hope to better understand some of the effects of age and perinatal versus later infection on the dynamics of the HIV-infected immune system. Work she is carrying out in collaboration with the CHER trial examines the effect on long-term immunological health of different ART regimes during infancy. Infancy is likely to be a critical period in the development of T-cell dynamics because the thymus is highly active. In addition, ART administered to HIV-infected infants very soon after birth may prevent early exposure to HIV-derived antigen, and the effect of this delay on the development of the T-cell pool is as yet unknown.
  • Dr Derek Groen has been awarded a Software Sustainability Institute Fellowship for a duration of 15 months, starting in January 2014. The Software Sustainability Institute has been funded by EPSRC to cultivate world-class research with software. Derek will use the fellowship to participate in meetings and workshops related to software sustainability (e.g., those organized by the SSI), and to make himself available to teach in software carpentry. In addition, he will use the fellowship funds to finance focus meetings to make software tools more deployable and future-proof. These tools include, but are not necessarily limited to, the open-source HemeLB lattice-Boltzmann simulation environment, and a Fabric-based toolkit for managing scientific (multiscale) simulation workflows.
  • Micha Kunze, Flemming Hansen and Peter Coveney have published an article in the Journal of the American Chemical Society on the enzymatic activity of the human histone deacetylase 8.
  • Open access funding is now available for all UCL research (not just RCUK and Wellcome outputs), details and links can be found here.
  • The CCS has appeared on BBC Arabic TV, it was broadcast at 1730 hrs on November 9th 2013. You can view the piece below, scroll through to 6m30s to see the CCS segment.

  • Oliver Henrich and Peter Coveney's paper "Rheology of cubic blue phases" has appeared on the cover of Soft Matter.
  • Genome England - The health secretary is launching a new government organisation to oversee the creation of a genomic revolution in healthcare, "by 2015 the aim is to put the UK at the forefront of the genome revolution worldwide, with whole-genome sequencing linked to patient diagnosis, treatment and care".
  • The CCS would like to congratulate Martin Karplus, Michael Levitt, and Arieh Warshel on winning with 2013 Nobel Prize in Chemisty.
  • The Minister for Science and Universities, Rt Hon David Willetts, has announced that the Medical Research Council (MRC) will invest £20m capital funding (£5M going to UCL) in the establishment of a UK health informatics research institute, to be known as the Farr Institute. The Institute will add to an existing investment by charities, Research Councils and Government. Peter Coveney is an investigator on this award. For more information please click here.

  • Peter Coveney and Stefan Howorka's paper "Disentangling Steric and Electrostatic Factors in Nanoscale Transport Through Confined Space" has been published online in Nano Letters and can be found here.
  • The House of Lords Science and Technology Committee launched an inquiry into Scientific Infrastructure on May 29, 2013, the details of which can be found here. This inquiry seeks to identify whether a suitable long-term plan is in place for the initial investment, use, operational costs and upgrades of scientific infrastructure. Prof Peter Coveney was invited to an initial seminar and discussion meeting at the House of Lords on 11 June.

    The e-Infrastructure Academic User Community Forum Steering Committee has submitted a copy of the Strategy for the UK Research Computing Ecosystem as written evidence to the inquiry on behalf of the eIAUCF community.

    As additional evidence for this submission, a recent letter to the Prime Minister from the Council for Science and Technology dated 7 June 2013 was included. This letter represents the consensus of a working group on Data, Algorithms and Modelling, of which Prof Peter Coveney was a member, and further emphasises the vital importance of education and training to equip future generations not just to function but to excel in an information economy.
  • Peter Coveney and Miguel Bernabeu's work on Blood Flow Modelling has appeared in an article at New Scientist, you can view the article here.

  • Peter Coveney made an appearance on the BBC Radio 4 Today show to talk about prosthetic limbs in relation to the Virtual Physiological Human. You can hear his interview at the following link (skip to 54:00 to hear his segment).

  • The Royal Society have posted a video podcast on the theme issue of Interface Focus "The virtual physiological human: integrative approaches to computational biomedicine", featuring Peter Coveney.

  • A new theme issue of the Journal of the Royal Society Interface Focus is available online (will be available in print: 6 April 2013). The issue, "The virtual physiological human: integrative approaches to computational biomedicine", was edited by Peter Coveney among others. You can view the theme issue here, it contains selected papers from the VPH2012 conference.

  • A video on our work in multiscale modelling and simulation has been produced by the MAPPER project on YouTube.

  • We are pleased to announce the release, under LGPL, of the source code of HemeLB, our high performance fluid dynamics application. HemeLB is optimised for flow at physiologically realistic conditions (such as intracranial arteries) and includes tools for defining simulation domains, visualising the simulation as it runs, and offline post-processing. The source code can be accessed here.

  • Micha Kunze, Dave Wright, Flemming Hansen, and Peter Coveney have received an NIH (National Institutes of Health) award for the third consecutive year, consisting of a large allocation of cycles on Anton from the DE Shaw Group in New York City, for the period 2012-13. The project will substantially develop and extend research we have underway on the human histone deacetylase 8, extending our investigations from regulation to substrate binding, and complemented using NMR spectroscopy . This enzyme and its family members play an important role in histone post-translational modification, and are thus potential targets for cancer chemotherapeutic agents. For more information, click the link.
  • Shunzhou Wan, David Wright and Peter Coveney have published the CCS's first paper based on work done using Anton from the DE Shaw Group in New York. The paper, "Mechanism of Drug Efficacy Within the EGF Receptor Revealed by Microsecond Molecular Dynamics Simulation" is available online at the following link
  • At the EUDAT 1st conference Peter Coveney gave an interview about what Big Data will mean for eHealth, you can view the video here
  • The Medical Research Council (MRC) has awarded £4.3 million towards the development of the Centre for Health service and Academic Partnership in Translational E-Health Research (CHAPTER) in London. CHAPTER aims to harness the wealth of data found in UK electronic health records to improve patient care and public health. Prof P V Coveney is an Investigator who will be playing a central role in this project.
  • The website for the E-Infrastructure Leadership Council (ELC), of which Peter Coveney is a founding member, is now live.
  • Professor Peter Coveney has been nominated as an Academy Expert to the UK Prime Minister's Council for Science and Technology in the domain of Data, Algorithms and Modelling.
  • UCL is one of eight universities that has been recognised by the EPSRC and the UK Government Communications Headquarters (GCHQ) as an Academic Centre of Excellence in Cyber Security Research. Sources: UCL News and Computer World UK
  • We are pleased to announce the public release of our lattice-Boltzmann code LB3D v7.0 under LGPL version 3. The source code is available for download at http://ccs.chem.ucl.ac.uk/lb3d, http://mtp.phys.tue.nl/lb3d and from CCPForge at http://ccpforge.cse.rl.ac.uk/gf/project/lb3d.
  • Professor Peter V Coveney has accepted an invitation from the Right Honourable David Willetts MP, Minister of Science & Universities, to become a Founding Member of the UK E-Leadership Council, a body created as a key element of the governance system under which UK e-Infrastructure will be organised in the future. The inaugural meeting of the E-Leadership Council takes place in London on 8 March 2012.
  • The INBIOMEDvision project (http://www.inbiomedvision.eu) has produced reports on two of the project's think tank sessions. The reports have been requested by the European Commission in order to ascertain the status of the bioinformatics/biomedical informatics interface today within Europe and globally; future funding will benefit from the opportunities and gaps identified within these reports. You can read more and download the reports at the following link. Please contact Nour Shublaq for more information.
  • Digital Research 2012 is taking place on 10-12 September 2012 at St Catherine’s College, Oxford, UK. For more information, please visit the website
  • UCL is now hiring for a Reader or Chair in Computational Physiology, and a Reader or Chair in Biomolecular Modelling across Multi-scales, see the vacancies page for details of these posts and instructions on how to apply.
  • View the e-Health: Building the UCL Community report and programme, or read our blog post on the UCL events blog
  • Call for Abstracts: The Virtual Physiological Human Network of Excellence (VPH NoE) will hold the second of the series of VPH Conferences, (VPH 2012), on 18th – 20th September 2012. For more information, please see the website.
  • "Virtual Physiological Human: Forthcoming EU research funding" is an Informative event to be held at Tottenham SB5, University College London, 188 Tottenham Court Road, London, on 12th December 2011 from 13:00 to 16:45 [and networking afterwards]. For more information, please download the flyer
  • October 3rd 2011: £145 million boost to improve Britain’s e-infrastructure was announced by the Department for Business, Innovation and Skills. For more information see the following website. The allocation of these sums is in part due to the eSI minitheme and associated activities, outlined below: ...
    • Peter Coveney recently discussed the future of computational science at the Durham University workshop Research Achievement through Advanced Computing. You can view the video through the following link in S3D, you can deactivate the 3D perspective in the video options.
    • The final version of the "Strategy for the UK Research Computing Ecosystem" is now available. A printed version of the Strategy for the UK Research Computing Ecosystem is now available on request (contact h.s.martin "at" ucl.ac.uk).
    • Prof Peter Coveney has accepted an invitation to join an Editorial Board being assembled by UK Government Department of Business, Innovation & Skills to prepare a Report at the behest of the Right Honourable David Willetts MP, Minister for Science & Universities. This report is intended to lay out a grand strategy for e-infrastructure across the whole of UK academe, industry and commerce and aims to influence UK government policy and thinking from the autumn onward. The Board will be chaired by Dominic Tildesley, VP for the Discover Platform at Unilever. Prof Coveney is the sole academic member of the Board, others being drawn from funding agencies and industry.
  • A podcast from the University of Warwick's A Symposium on Time event featuring Peter Coveney has been published online

  • The CCS has been awarded 50,000 node hours at the National Resource for Biomedical Supercomputing (NRBSC), located within the Pittsburgh Supercomputing Center (PSC). The project is entitled "Unraveling the Structure – Dynamics – Function Relationship of Human Histone Deacetylase 8". See our projects page for more information.

  • The CCS has been awarded 40.5M CPU hrs on PRACE's JUGENE (> 1 petaflops machine in Jülich) between 1 May 2011 and 30 April 2012 for work in the nanomaterials domain, based on the use of large scale molecular dynamics.

  • The Virtual Physiological Human Network of Excellence (VPH NoE) will hold the second of the series of VPH Conferences on 18th – 20th September 2012.

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