I'm excited that our collaboration with the life science software company Cresset has now led to the release of an FEP workflow based on open source academic code in Cresset's Flare user interface for structure-based drug design. This will hopefully significantly broaden the reach of open source academic software at pharmaceutical R&D sites across the world. Well done to Max and the broader software developers team at Cresset who worked hard to move from concept to commercial release over a 15 month period.
Congratulations to the BioSimSpace team from the Universities of Edinburgh, Bristol, Nottingham & UCL for publishing ''BioSimSpace: An interoperable Python framework for biomolecular simulation''BioSimSpace: An interoperable Python framework for biomolecular simulation''
in the Journal of Open Source Software.
We have recently completed exciting studies with our VR prototype for interactive ensemble MD simulations of protein conformational changes and some of the results will be presented at the ACS Fall 2019 meeting in San Diego. A walkthrough video of our prototype is available here
https://www.youtube.com/watch?v=TjJJhRWqlCQ&feature=youtu.be
Well done Jordi for the stellar work !
Our virtual reality prototype for interactive molecular dynamics simulations was recently showcased at the Edinburgh Science Festival as part of the 'Computer-powered chemistry' animation. Thanks to the demonstrators that made this event a success !
Well done to Pattama Wapeesittipan and Antonia Mey for publishing the article ''Allosteric effects in cyclophilin mutants may be explained by changes in nano-microsecond time scale motions'' in Communications Chemistry. You can read a Behind the paper blog post on this work here.
Congratulations to Stefano Bosisio who passed his PhD viva earlier this month. You will be missed Dr Bosisio !
We had a busy November and had many reasons to celebrate as the ERC starting grant ended. Arun has moved on to take up a PDRA position at the University of Warwick with Józef R. Lewandowski, Cesar is moving back to Mexico to take up a position at Tecsiquim, JR is moving on to England, and finally Pattama successfully defended her PhD thesis ! Well done everyone and wishing you all the best for your next endeavors.
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A big well done to Alessio, Charis, Harris, Arun, Jordi who have now published their work on the development of novel cyclophilin inhibitors in the journal Chemical Science. Wonderful interplay between molecular simulations, organic syntheses, X-ray diffraction measurements, ITC experiments, SPR experiments thanks to a great network of support from the Hulme, Walkinshaw, Barlow labs, and the Edinburgh Protein Production facility. And a big thank you to Dahlia Doughty-Shenton in the Carragher lab for running all the cell assays !
Congratulations to Stefano Bosisio for co-authoring the paper ''Reproducibility of Free Energy Calculations Across Different Molecular Simulation Software'' now published in the Journal of Chemical Theory and Computation. This was a large collaborative effort between Hannes Loeffler and the groups of David Mobley and Benoit Roux.
The academic year is in full swing now and we welcome several new group members. Jenke Scheen and Maria-Eleni Kouridaki are new PhD students. Sofia Barami will finish the second half of her PhD studies with the group. Max Kuhn is a molecular simulation software scientist working on a collaboration with Cresset. Pepy Iliev and Calum Smart are final year undergraduate students.