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.
The Solvay Symposium will take place on 26-28 April 2016 at the International Solvay Institutes Brussels. The Symposium will be centered about the rising multi-modelling paradigm, with special focus on emergent phenomena flourishing at the PCB interface. You can read more about it here.
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: