The Centre for Computational Science

clay

The CCS is concerned with many aspects of theoretical and computational science, from chemistry and physics to materials, life and biomedical sciences as well as informatics. We explore these domains through high performance, data intensive, supercomputing and distributed (grid/cloud) computing.



Our different computational techniques span time and length-scales from the macro-, through the meso- and to the nano- and microscales. We are committed to studying new approaches and techniques that bridge these scales.



Latest News

  • 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.
  • News Archive



    alpha-hemolysin hiv blood flow