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…
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 be included in the open-access…
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 fundamental necessity for performing ensemble…
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 big theory too”. It’s currently the…
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.
We are delighted to announce that the Hartree Centre (http://www.hartree.stfc.ac.uk/hartree/), led by Alison Kennedy, has joined CompBioMed as an Associate Partner. We welcome them on board and look forward to extensive and fruitful collaborations in the coming years.
We are delighted to announce that the Heidelberg Institute for Theoretical Studies (http://www.h-its.org), represented by its Molecular and Cell Modelling Group (http://www.h-its.org/mcm), led by Professor Rebecca Wade, who is also the Scientific Director of HITS, has joined CompBioMed as an Associate Partner. We welcome them on board and look forward to extensive and fruitful collaborations…
The IEEE 12th International Conference on eScience will explore the realms where big data and distributed computing fuse into Data Intensive Science.
The joint conference of the European Medical and Biological Engineering Conference (EMBEC) and the Nordic-Baltic Conference on Biomedical Engineering and Medical Physics (NBC) is taking place in Tampere, Finland, in June 2017: www.embec2017.org. The meeting is endorsed by IEFMBE (www.ifmbe.org) as we as EAMBES (www.eambes.org). The topics of the conference include all traditional Biomedical Engineering…
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.