News

PATC Course: HPC-based simulations, Engineering and Environment

CompBioMed are running a training course at Barcelona Supercomputing Center (BSC) on 14-17 February 2017. The course aims to give a panorama on the use of HPC-based computational mechanics in Engineering and Environment through the projects that BSC are carrying on. This panorama includes the basics of what is behind ...
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CompBioMed Innovation Exchange Program

The European Centre of Excellence in Computational Medicine (CompBioMed) is a focus for technology transfer between academia, healthcare and industry in the field of biomedical computing. In CompBioMed, experts on computational medicine develops simulation and analysis software using the latest techniques to solve complex multi-scale and multi-physics problems. CompBioMed fosters ...
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Drug binding simulations promise to get personal

Great exposure of the work being conducted in the CompBioMed Centre of Excellence in the News section of Chemistry World. The article can be accessed here ...
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Rapid, accurate, precise and reliable relative free energy prediction using ensemble based thermodynamic integration on SuperMUC

For 37 hours this June the entirety of the 250,000 processor SuperMUC supercomputer (one of the largest computers in the world, located in the Leibniz Rechenzentrum, Leibniz Supercomputing Centre, LRZ, near Munich, Germany) was dedicated to simulations investigating how candidate drugs work in a range of disease cases. The study ...
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Article in the Institute and Faculty of Actuaries Longevity Bulletin

Peter Coveney and Roger Highfield have contributed a critical piece in the latest Institute and Faculty of Actuaries Longevity Bulletin which can be viewed here ...
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CompBioMed Open Access paper published

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 ...
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Call for Abstracts: Multiscale Modelling and Simulation Workshop, 14th Edition

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. The accepted papers will ...
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Cover Article in Physical Chemistry Chemical Physics

Peter Coveney and Shunzhou Wan have published a paper “On the calculation of equilibrium thermodynamic properties from molecular dynamics” in the leading journal Physical Chemistry Chemical Physics. The paper appears on the cover of the issue along with the cover image and can be viewed here. The paper establishes the ...
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“Big data need big theory too” Making Waves

The first month of usage data for the Philosophical Transactions A theme issue on “Multiscale modelling at the physics–chemistry–biology interface” is now available. There were a total of 7921 article views in October, over 5000 of which were for Peter Coveney, Edward Dougherty, and Roger Highfield’s paper “Big data need ...
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Altmetrics for “Big Data Need Big Theory Too”

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 ...
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