The Centre for Computational Science


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

  • The CCS has been awarded a two year project at Leibniz Supercomputing Centre with an allocation on SuperMUC of 28 million core hours over two years, effective immediately. The project is led by Prof Dr Dieter Kranzmüller, Director of LRZ and Professor of Computer Science at Ludwig Maximillians Universitet, Munich. Partners include Prof Peter Coveney of the Centre for Computational Science at UCL, together with Dr Herman van Vlijmen of Janssen. You can read more about the award here.
  • Microsoft have awarded the CCS $20,000 for use on Azure to use for binding affinity calculations using BAC. In future simulations of how drugs bind to their targets may have applications ranging from drug design to the tailoring of treatment regimes to specific patients. This project focuses on developing tools that facilitate the use of the Azure cloud to enable simulations of anti-cancer drugs and the proteins they are designed to inhibit. Use of Azure will allow the UCL team to access market leading performance from Nvidia GPUs, in an environment where the resources available can be scaled to match the demands of the study at any given time.
  • Twice per year, the Gauss Centre for Supercomputing publishes the journal InSiDE. It reports on applications, systems and performance, news and courses of the three member centres (HLRS, LRZ, JSC). The Spring 2017 Edition is out now, articles of particular interest include:
    1) GCS: Delivering 10 Years of Integrated HPC Excellence for Germany. Featuring our giant workflow project on SuperMUC, led by Peter Coveney. The project ran simulations on the system for 37 hours straight, using nearly all of SuperMUC’s 250,000 compute cores.
    2) "Rapid and Accurate Calculation of Ligand-Protein Binding Free Energies” by Peter Coveney and Shunzou Wan. This article concerns the work of Peter Coveney's group in the development of an automatic workflow that ensures drug binding affinity results are both accurate and reproducible, and can be delivered rapidly.
    3) New Chairman of the Board of Directors at LRZ. Dieter Kranzlmüller has begun his new role as Chairman of the Board of Directors at Leibniz Supercomputing Centre (LRZ).
    You can read the full issue here.

  • The Journal of Chemical Theory and Computation have awarded the cover for their April issue to the CCS paper from Agastya Bhati, Shunzou Wan, David Wright, and Peter Coveney, "Rapid, accurate, precise and reliable relative free energy prediction using ensemble based thermodynamic integration". You can view the issue here, the cover image is shown below:
  • Robbie Sinclair has won first prize in the Computer-Based Modeling and Experiment for the Design of Soft Materials Symposium Student Presentation Contest held at the 2017 MRS Spring Meeting. His paper “New Insights into Graphene Exfoliation with Molecular Dynamics” represents the first public exposure of a scientific development in the understanding of graphene properties which is of central importance to understanding its formation, synthesis and role in nanocomposites.
  • Roger Highfield has published a WIRED article on "How weather forecasts could help develop 'designer' drugs personalised to your illness", featuring Peter Coveney and the CCS's recent JCTC paper. You can find the article here.
  • Kristof Farkas-Poll has just won an EPSRC Vacation Bursary to work in CCS this summer on a stipend. He will be working on the Binding Affinity Calculator and science applications pertaining to it.
  • The LiveSlides for the JCTC paper "Rapid, Accurate, Precise, and Reliable Relative Free Energy Prediction Using Ensemble Based Thermodynamic Integration" have now been released. It is available as a part of the Supporting Information in the following page. The paper was authored by Agastya Bhati, Shunzhou Wan, David Wright, and Peter Coveney.
  • UCL has been voted onto the the EUDAT Collaborative Data Infrastructure (CDI) Council during the EUDAT Helsinki meeting on 23-27 Jan 2017. It constitutes the first institutional member of the CDI and CCS will work with the Research IT Services Department (RITS) to use the tools and best practices of EUDAT in the institutional research data services of UCL. Find more information here.
  • Peter Coveney is to give three talks at the 253rd ACS National Meeting in San Francisco, California, April 2-6, 2017. The first talk will be audio-recorded and be made available shortly after the event. The talk titles are as follows:
    1. Computer-based design of advanced materials: Chemically specific multiscale modelling of polymer-clay nanocomposites
    2. High performance and/or cloud computing for free energy prediction using molecular dynamics simulations?
    3. Rapid, accurate, precise and reliable relative free energy prediction using ensemble based thermodynamic integration
  • The most recent paper from the group gets more exposure in RSC's Chemistry World magazine. You can read the article here
  • Agastya Bhati, Shunzou Wan, David Wright, and Peter Coveney, have published a paper in the Journal of Chemical Theory and Computation titled "Rapid, accurate, precise and reliable relative free energy prediction using ensemble based thermodynamic integration", you can read more about the related SuperMUC simulations here and about Thermodynamic Integration with Enhanced Sampling here. You can also access the paper itself here.
  • The 14th International Workshop on Multiscale Modelling and Simulation will be running as part of ICCS 2017, which will take place in Switzerland. Please find the call for papers here, along with further details about the workshop. The deadline for short abstracts is December 15, 2016.
  • Peter Coveney and Shunzhou Wan have published a paper "On the calculation of equilibrium thermodynamic properties from molecular dynamics" in Physical Chemistry Chemical Physics. The paper appears on the cover of the issue and can be viewed here.

  • Peter Coveney, Edward Dougherty, and Roger Highfield's paper on "Big Data Need Big Theory Too” has received an Altmetric score of 106, which puts it in the top 5% of all Altmetric’s research outputs. You can view the paper here and view the Altmetric breakdown here.
  • The CompBioMed Centre of Excellence officially launched on October 1st 2016. CompBioMed is a user-driven Centre of Excellence in Computational Biomedicine, to nurture and promote the uptake and exploitation of high performance computing within the biomedical modelling community. The CompBioMed user communities come from academia, industry and clinical practice. You can read more about the CoE here.

  • Peter Coveney is the co-editor of a Philosophical Transactions of the Royal Society A Theme Issue ‘Multiscale modelling at the physics–chemistry–biology interface’. Read more at the link. Included in the issue are two pieces from Coveney: “Bridging the gaps at the physics–chemistry–biology interface” and “Big data need big theory too”, both available at the link.
  • The paper "Scalable Quantum Simulation of Molecular Energies" published in Physical Review X, on which Peter Coveney is a co-author, has appeared in an article on Science Alert. You can access the paper here.
  • Distinguished science writer and journalist Dr Roger Highfield has written a blog post about the experience of running a Giant Workflow on Phases 1 and 2 of SuperMUC. The activity turned out to be a big success for the CCS. About 60 free energy calculations were performed. We not only managed to realise all our objectives but even did more than anticipated, thanks to the exceptional performance of the computer. You can read about the activity here.

  • A webpage has been created for the Solvay Symposium on "Bridging the Gaps at the PCB Interface" that took place on 19-21 April 2016. It includes a gallery of pictures that can be viewed here.
  • COST Action CA15120 on Open Multiscale Systems Medicine (OpenMultiMed) started on April 5th 2016, with Peter Coveney as a participant. The overarching aim OpenMultiMed is to gather a critical mass of international researchers and coordinate them as a team that develops and evaluates a transdisciplinary framework for multiscale systems medicine, consisting of novel concepts, methodologies and technologies. For more information, please follow the link.
  • Peter Coveney has featured in a Nature news piece on "How one lab challenged a grant rejection and won €5 million". You can read the article here.
  • Peter Coveney and Edward Dougherty have written an article on The Conversion, titled "Big data has not revolutionised medicine – we need big theory alongside it". You can find the article here, and on UCL's website here.
  • Claudio Franco, Miguel Bernabeu, Peter Coveney, Holger Gerhardt et al. have published a paper titled "Non-canonical Wnt signalling modulates the endothelial shear stress flow sensor in vascular remodelling" in eLife - a new and rapidly growing journal. You can read the paper online here.
  • Peter Coveney is featuring in a US television show called "Life’s Rocky Start". The 50 minute programme is airing on Wednesday 13th January at 9pm EST across the USA on PBS NOVA. On the NOVA website you can find additional materials, video, and information on getting DVDs. Peter Coveney features in segments filmed in the UCL Chemistry Department. You can find more information here.

  • James Suter, Derek Groen, and Peter Coveney have published a paper titled "Mechanism of exfoliation and prediction of materials properties of clay-polymer nanocomposites from multiscale modeling" in ACS Nano Letters. The paper represents a major breakthrough in the development and application of multiscale modelling and simulation for accelerating materials design and discovery based on the concept of a “virtual laboratory”. They show how commercial companies, manufacturers worldwide, and government laboratories and university researchers can can use advanced modelling methods to enhance their productivity. The paper is available online here.
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