Category Archives: News

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 was designed by a team…

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 with Enhanced Sampling here. You…

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 fundamental necessity for performing ensemble…

“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 big theory too”.  It’s currently the…

New CompBioMed Associate Partner: H-ITS

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…