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.
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.
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.